L-甲状腺素

L-甲状腺素 基本信息
CAS号 51-48-9 分子式 C15H11I4NO4
分子量 776.87000 精确质量 　776.68700
PSA 　92.78000 LogP 　5.25760
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等价的CAS号：

51-48-9,51-49-0,300-30-1,7488-70-2
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目录
基本信息 制备方法与用途 物化性质 安全信息 合成路线 毒性 MSDS 结构与计算数据 上下游

基本信息 展开↓

CAS号：
51-48-9
3D弹球模型：
立即前往扯扯看
分子式：
C15H11I4NO4
分子量：
776.87000
中文名称：
L-甲状腺素
英文名称：
L-thyroxine
中文别名：
L-甲状腺素;
3,3',5,5''-四碘代-L-甲状腺原氨酸;
3,5,3',5'-四碘甲状腺胺酸;
3-[4-(4-羟基-3,5-二碘苯氧基)-3,5-二碘苯基]-L-丙氨酸;
甲状腺素左旋甲状腺素;
D-Α-生育酚;
甲四碘安,LEVOTHYROXINE;
O-(4-羟基-3,5-二碘苯基)-3,5-二碘-L-酪氨酸;
D-ALPHA-生育酚;
2-甲状腺素;
L-甲状腺激素;
2-甲状腺素 O-(4-羟基-3,5-二碘苯基)-3,5-二碘-L-酪氨酸 D-Alpha-生育酚 左旋甲状腺素 3,5,3',5'-四碘甲状腺胺酸;
甲状腺素;
甲四碘胺;
左旋甲状腺素
英文别名：
L-thyroxine;
tetraiodothyronine;
l-t4;
Thyrax;
L-Thyroxine;
Levothyroxine;
L-THYROXIN;
Henning;
3,5,3',5'-tetraiodothyronine;
3-[4-(4-Hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]-L-alanine;
thyroxin;
thyroxinal;
thx;
thyroxine-binding globulin;
3,3’,5,5‘’-Tetraiodo-L-thyronine;
L-3,5,3',5'-tetraiodothyronine;
THYROXINE
精确分子量/精确质量：
776.68700
极性分子表面积/PSA：
92.78000
油水分配系数/LogP：

LogP值指的是某物质在正辛醇/水两相体系中的分配系数的对数值，反映了物质在油水两相中的分配情况。其中、LogP值越大，说明该物质越亲油；反之，LogP值越小，则说明该物质越亲水。
贝尔斯坦号/MDL：
MFCD00002595
EINECS：
200-101-1
BRN：
2228515
InChI：
InChI=1/C15H11I4NO4/c16-8-4-7(5-9(17)13(8)21)24-14-10(18)1-6(2-11(14)19)3-12(20)15(22)23/h1-2,4-5,12

生产制备方法及用途展开↓

制备方法

可从动物甲状腺中提取。可由3,5-二碘-L-酪氨酸为原料制取。 甲状腺素的形成经过合成、贮存、碘化、重吸收、分解和释放六个过程:1. 滤泡上皮细胞从血液中摄取氨基酸,在粗面内质网合成甲状腺球蛋白的前体,继而在高尔基复合体加糖并浓缩形成分泌颗粒,再以胞吐方式排放到滤泡腔内贮存。2. 滤泡上皮细胞能从血液中摄取I-,I-经过过氧化物酶的作用而活化。3. 活化后的I-进入滤泡腔与甲状腺球蛋白结合,形成碘化的甲状腺球蛋白。4. 滤泡上皮细胞在腺垂体分泌的促甲状腺激素的作用下,胞吞滤泡腔内的碘化甲状腺球蛋白,成为胶质小泡。5. 胶质小泡与溶酶体融合,碘化甲状腺球蛋白被水解酶分解形成大量四碘甲状腺原氨酸(T4)和少量三碘甲状腺原氨酸(T3),即甲状腺素。6. T3和T4于细胞基底部释放入血。

合成制备方法

 

可从动物甲状腺中提取。可由3,5-二碘-L-酪氨酸为原料制取。

甲状腺素的形成经过合成、贮存、碘化、重吸收、分解和释放六个过程：1. 滤泡上皮细胞从血液中摄取氨基酸，在粗面内质网合成甲状腺球蛋白的前体，继而在高尔基复合体加糖并浓缩形成分泌颗粒，再以胞吐方式排放到滤泡腔内贮存。2. 滤泡上皮细胞能从血液中摄取I-，I-经过过氧化物酶的作用而活化。3. 活化后的I-进入滤泡腔与甲状腺球蛋白结合，形成碘化的甲状腺球蛋白。4. 滤泡上皮细胞在腺垂体分泌的促甲状腺激素的作用下，胞吞滤泡腔内的碘化甲状腺球蛋白，成为胶质小泡。5. 胶质小泡与溶酶体融合，碘化甲状腺球蛋白被水解酶分解形成大量四碘甲状腺原氨酸（T4）和少量三碘甲状腺原氨酸（T3），即甲状腺素。6. T3和T4于细胞基底部释放入血。

用途简介

生化研究；拟甲状腺素药物。

用途

生化研究；拟甲状腺素药物

物化性质展开↓

外观与性状：
米色粉末
密度：
2.635g/cm3
熔点：
235 °C
沸点：
576.3ºC at 760mmHg
闪点：
302.3ºC
水溶解性：
insoluble
折射率：
1.795
存储条件/存储方法：

应充氩气密封于阴凉干燥处避光保存

稳定性相关：

常温常压下稳定

避免光，明火，高温，

其它信息：

1.       性状：白色结晶。

2.       密度（g/mL,25/4℃）： 未确定

3.       相对蒸汽密度（g/mL,空气=1）：溶于碱溶液，不溶于水、乙醇和乙醚

4.       熔点（ºC）：235

5.       沸点（ºC,常压）：未确定

6.       沸点（ºC,5.2kPa）：未确定

7.       折射率：未确定

8.       闪点（ºC）：未确定

9.       比旋光度（º）：-4.45 (546nm) (EtOH/NaOH) 

10.    自燃点或引燃温度（ºC）：未确定

11.    蒸气压（kPa,25ºC）：未确定

12.    饱和蒸气压（kPa,60ºC）：

13.    燃烧热（KJ/mol）：未确定

14.    临界温度（ºC）：未确定

15.    临界压力（KPa）：未确定

16.    油水（辛醇/水）分配系数的对数值

17.    爆炸上限（%,V/V）：未确定

18.    爆炸下限（%,V/V）：未确定

19.    溶解性：。未确定

 

安全信息展开↓

海关代码：
2942000000
WGK_Germany：
3
德国有关水污染物质的分类清单
危险类别码：
R20/21/22
安全说明：
S22-S24/25
RTECS号：
YP2833500
安全标志：
S22:不要吸入粉尘。
S24/25:防止皮肤和眼睛接触。
危险标志：
Xn:Harmful

合成路线查看所有的合成路线

  • 1041-01-6

    3,5-二碘-L-甲状腺素

  • →

    ~94%

  • 51-48-9

    L-甲状腺素

  • 968-21-8

    L-亮氨酰-L-酪氨酸

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  • 7553-56-2

    碘

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  • 51-48-9

    L-甲状腺素

  • 623-11-0

    对硝基甲苯

  • +

  • 300-39-0

    3,5-二碘-L-酪氨酸

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  • 7722-84-1

    过氧化氢

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  • 71-36-3

    正丁醇

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  • 51-48-9

    L-甲状腺素

毒理性展开↓

CHEMICAL IDENTIFICATION

RTECS NUMBER :
YP2833500
CHEMICAL NAME :
L-Tyrosine, O-(4-hydroxy-3,5-diiodophenyl)-3,5-diiodo-
CAS REGISTRY NUMBER :
51-48-9
BEILSTEIN REFERENCE NO. :
2228515
LAST UPDATED :
199709
DATA ITEMS CITED :
15
MOLECULAR FORMULA :
C15-H11-I4-N-O4
MOLECULAR WEIGHT :
776.87
WISWESSER LINE NOTATION :
QVYZ1R CI EI DOR DQ CI EI

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Human - man
DOSE/DURATION :
63 ug/kg
TOXIC EFFECTS :
Behavioral - hallucinations, distorted perceptions Cardiac - pulse rate increase, without fall in BP
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Human - woman
DOSE/DURATION :
400 ug/kg/2D-I
TOXIC EFFECTS :
Behavioral - coma Cardiac - arrhythmias (including changes in conduction)
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Subcutaneous
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
2 mg/kg/10D-I
TOXIC EFFECTS :
Liver - other changes Biochemical - Enzyme inhibition, induction, or change in blood or tissue levels - monoamine oxidase Biochemical - Metabolism (Intermediary) - effect on mitochondrial function
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
DOSE :
26250 ug/kg
SEX/DURATION :
female 1-21 day(s) after conception
TOXIC EFFECTS :
Reproductive - Specific Developmental Abnormalities - eye/ear
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
DOSE :
1400 ug/kg
SEX/DURATION :
female 16-22 day(s) after conception
TOXIC EFFECTS :
Reproductive - Effects on Newborn - biochemical and metabolic
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
DOSE :
410 mg/kg
SEX/DURATION :
female 3 week(s) pre-mating female 1-20 day(s) after conception
TOXIC EFFECTS :
Reproductive - Effects on Embryo or Fetus - cytological changes (including somatic cell genetic material)
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Subcutaneous
DOSE :
450 ug/kg
SEX/DURATION :
female 7-15 day(s) after conception
TOXIC EFFECTS :
Reproductive - Fertility - post-implantation mortality (e.g. dead and/or resorbed implants per total number of implants)
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Subcutaneous
DOSE :
8160 ug/kg
SEX/DURATION :
female 7 day(s) pre-mating - 5 day(s) post-birth
TOXIC EFFECTS :
Reproductive - Maternal Effects - postpartum
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Subcutaneous
DOSE :
600 ug/kg
SEX/DURATION :
female 19-21 day(s) after conception
TOXIC EFFECTS :
Reproductive - Specific Developmental Abnormalities - urogenital system
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Unreported
DOSE :
12 mg/kg
SEX/DURATION :
male 6 day(s) pre-mating
TOXIC EFFECTS :
Reproductive - Fertility - mating performance (e.g. # sperm positive females per # females mated; # copulations per # estrus cycles)
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Subcutaneous
DOSE :
12 mg/kg
SEX/DURATION :
female 9-11 day(s) after conception
TOXIC EFFECTS :
Reproductive - Fertility - post-implantation mortality (e.g. dead and/or resorbed implants per total number of implants) Reproductive - Specific Developmental Abnormalities - musculoskeletal system

MUTATION DATA

TEST SYSTEM :
Rodent - rat
DOSE/DURATION :
6250 ug/kg/2D (Continuous)
REFERENCE :
BEXBAN Bulletin of Experimental Biology and Medicine (English Translation). Translation of BEBMAE. (Plenum Pub. Corp., 233 Spring St., New York, NY 10013) V.41- 1956- Volume(issue)/page/year: 72,942,1971 *** NIOSH STANDARDS DEVELOPMENT AND SURVEILLANCE DATA *** NIOSH OCCUPATIONAL EXPOSURE SURVEY DATA : NOHS - National Occupational Hazard Survey (1974) NOHS Hazard Code - M0234 No. of Facilities: 68 (estimated) No. of Industries: 1 No. of Occupations: 6 No. of Employees: 2770 (estimated) NOES - National Occupational Exposure Survey (1983) NOES Hazard Code - M0234 No. of Facilities: 717 (estimated) No. of Industries: 4 No. of Occupations: 9 No. of Employees: 10666 (estimated) No. of Female Employees: 7298 (estimated)
毒理学数据：

1、急性毒性：男人经口TDLo：63ug/kg；女人经口TDLo：400ug/kg/2D-I

MSDS 展开↓

Name: L-Thyroxine 99% Material Safety Data Sheet
Synonym: None Known
CAS: 51-48-9
Section 1 - Chemical Product   MSDS Name:L-Thyroxine 99% Material Safety Data Sheet
Synonym:None Known
Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
51-48-9 L-Thyroxine 99% 200-101-1
Hazard Symbols: XN
Risk Phrases: 20/21/22
Section 3 - HAZARDS IDENTIFICATION
  EMERGENCY OVERVIEW
Harmful by inhalation, in contact with skin and if swallowed.The toxicological properties of this material have not been fully investigated.Light sensitive.
Potential Health Effects
Eye:
May cause eye irritation.
Skin:
May cause skin irritation.
Ingestion:
May cause irritation of the digestive tract. The toxicological properties of this substance have not been fully investigated.
Inhalation:
May cause respiratory tract irritation. The toxicological properties of this substance have not been fully investigated.
Chronic:
No information found.
Section 4 - FIRST AID MEASURES
  Eyes: Flush eyes with plenty of water for at least 15 minutes, occasionally lifting the upper and lower eyelids. Get medical aid.
Skin:
Get medical aid if irritation develops or persists. Wash clothing before reuse. Flush skin with plenty of soap and water.
Ingestion:
Never give anything by mouth to an unconscious person. Get medical aid. Do NOT induce vomiting. If conscious and alert, rinse mouth and drink 2-4 cupfuls of milk or water.
Inhalation:
Remove from exposure and move to fresh air immediately. If not breathing, give artificial respiration. If breathing is difficult, give oxygen. Get medical aid.
Notes to Physician:
Section 5 - FIRE FIGHTING MEASURES
  General Information:
As in any fire, wear a self-contained breathing apparatus in pressure-demand, MSHA/NIOSH (approved or equivalent), and full protective gear. During a fire, irritating and highly toxic gases may be generated by thermal decomposition or combustion. Runoff from fire control or dilution water may cause pollution.
Extinguishing Media:
In case of fire, use water, dry chemical, chemical foam, or alcohol-resistant foam. Use agent most appropriate to extinguish fire.
Section 6 - ACCIDENTAL RELEASE MEASURES
  General Information: Use proper personal protective equipment as indicated in Section 8.
Spills/Leaks:
Vacuum or sweep up material and place into a suitable disposal container. Clean up spills immediately, observing precautions in the Protective Equipment section. Avoid generating dusty conditions.
Provide ventilation.
Section 7 - HANDLING and STORAGE
  Handling:
Wash thoroughly after handling. Remove contaminated clothing and wash before reuse. Use with adequate ventilation. Minimize dust generation and accumulation. Avoid contact with eyes, skin, and clothing. Keep container tightly closed. Avoid ingestion and inhalation. Store protected from light.
Storage:
Keep container closed when not in use. Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances. Hormones and antibiotics room. Store protected from light.
Section 8 - EXPOSURE CONTROLS, PERSONAL PROTECTION
  Engineering Controls:
Good general ventilation should be sufficient to control airborne levels. Facilities storing or utilizing this material should be equipped with an eyewash facility and a safety shower.
Exposure Limits CAS# 51-48-9: Personal Protective Equipment Eyes: Wear appropriate protective eyeglasses or chemical safety goggles as described by OSHA's eye and face protection regulations in 29 CFR 1910.133 or European Standard EN166.
Skin:
Wear appropriate protective gloves to prevent skin exposure.
Clothing:
Wear appropriate protective clothing to minimize contact with skin.
Respirators:
Follow the OSHA respirator regulations found in 29 CFR 1910.134 or European Standard EN 149. Use a NIOSH/MSHA or European Standard EN 149 approved respirator if exposure limits are exceeded or if irritation or other symptoms are experienced.
Section 9 - PHYSICAL AND CHEMICAL PROPERTIES
 
Physical State: Solid
Color: cream
Odor: none reported
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: Decomposes
Autoignition Temperature: Not applicable.
Flash Point: Not applicable.
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature: Not available.
Solubility in water: Insoluble in water
Specific Gravity/Density: Not available.
Molecular Formula: C15H11I4NO4
Molecular Weight: 776.6993
Section 10 - STABILITY AND REACTIVITY
  Chemical Stability:
Stable under normal temperatures and pressures.
Conditions to Avoid:
Incompatible materials, light, dust generation, excess heat, strong oxidants.
Incompatibilities with Other Materials:
Oxidizing agents, strong bases.
Hazardous Decomposition Products:
Nitrogen oxides, carbon monoxide, irritating and toxic fumes and gases, carbon dioxide, nitrogen, hydrogen iodide.
Hazardous Polymerization: Has not been reported.
Section 11 - TOXICOLOGICAL INFORMATION
  RTECS#:
CAS# 51-48-9: YP2833500 LD50/LC50:
Not available.
Carcinogenicity:
L-Thyroxine - Not listed by ACGIH, IARC, or NTP.
Other:
See actual entry in RTECS for complete information.
Section 12 - ECOLOGICAL INFORMATION
 
Section 13 - DISPOSAL CONSIDERATIONS
  Dispose of in a manner consistent with federal, state, and local regulations.
Section 14 - TRANSPORT INFORMATION
 
IATA
Not regulated as a hazardous material.
IMO
Not regulated as a hazardous material.
RID/ADR
Not regulated as a hazardous material.
Section 15 - REGULATORY INFORMATION
 
European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: XN
Risk Phrases:
R 20/21/22 Harmful by inhalation, in contact with
skin and if swallowed.
Safety Phrases:
S 24/25 Avoid contact with skin and eyes.
S 28A After contact with skin, wash immediately with
plenty of water.
S 37 Wear suitable gloves.
S 45 In case of accident or if you feel unwell, seek
medical advice immediately (show the label where
possible).
WGK (Water Danger/Protection)
CAS# 51-48-9: 1
Canada
CAS# 51-48-9 is listed on Canada's DSL List.
CAS# 51-48-9 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 51-48-9 is listed on the TSCA inventory.

SECTION 16 - ADDITIONAL INFORMATION
N/A

分子结构与计算化学数据展开↓

分子结构数据

1、  摩尔折射率：125.44

2、  摩尔体积（cm3/mol）：294.7

3、  等张比容（90.2K）：880.4

4、  表面张力（dyne/cm）：79.6

5、  极化率（10-24cm3）：49.73

计算化学数据

1.疏水参数计算参考值（XlogP）:2.4

2.氢键供体数量:3

3.氢键受体数量:5

4.可旋转化学键数量:5

5.互变异构体数量:2

6.拓扑分子极性表面积92.8

7.重原子数量:24

8.表面电荷:0

9.复杂度:420

10.同位素原子数量:0

11.确定原子立构中心数量:1

12.不确定原子立构中心数量:0

13.确定化学键立构中心数量:0

14.不确定化学键立构中心数量:0

15.共价键单元数量:1

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