互变霉素

互变霉素 基本信息
CAS号 109946-35-2 分子式 C41H66O13
分子量 766.95500 精确质量  766.45000
PSA  192.19000 LogP  4.78530

基本信息 展开↓

CAS号:
109946-35-2
3D弹球模型:
立即前往扯扯看
分子式:
C41H66O13
分子量:
766.95500
中文名称:
互变霉素
英文名称:
Tautomycin from Streptomyces spiroverticillatus
中文别名:
互变霉素
英文别名:
Tautomycin from Streptomyces spiroverticillatus;
TAUTOMYCIN
精确分子量/精确质量:
766.45000
极性分子表面积/PSA:
192.19000
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:
MFCD00236438
BRN:
3583132
InChI:
The Key: RFCWHQNNCOJYTR-QKIDKDKQSA-N

物化性质展开↓

密度:
1.18g/cm3
沸点:
854.3ºC at 760mmHg
闪点:
247.5ºC
折射率:
1.527
蒸汽压:
5.62E-34mmHg at 25°C
存储条件/存储方法:

密封储存,储存于阴凉、干燥的库房。远离水源,光照。冷藏温度为-20ºC。常用惰性气体保护。

稳定性相关:

常温常压下稳定。

其它信息:

1.      性状:固体

2.      密度(g/mL,25):未确定

3.      相对蒸汽密度(g/mL,空气=1):未确定

4.      熔点(ºC):未确定

5.      沸点(ºC,常压):未确定

6.      沸点(ºC0.2mmHg):未确定

7.      折射率(n20/D):未确定

8.      闪点(ºC):未确定

9.      比旋光度(º):未确定

10.   自燃点或引燃温度(ºC):未确定

11.   蒸气压(mmHg,20ºC):未确定

12.   饱和蒸气压(kPa,25ºC):未确定

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:未确定

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↓

危险类别码:
R28
安全说明:
S22
安全标志:
S22:不要吸入粉尘。
S28:接触皮肤之后,立即使用大量皂液洗涤。
S45:出现意外或者感到不适,立刻到医生那里寻求帮助(最好带去产品容器标签)。
:
危险标志:
T+: Very toxic;

合成路线查看所有的合成路线

  • 1054656-75-5

    3,4-dibenzyl 1-((3R,4S,5R,8S,9S,12R)-12-((2S,3S,6R,8S,9R)-3,9-dimethyl-8-((S)-3-methyl-4-oxopentyl)-1,7-dioxaspiro[5.5]undecan-2-yl)-5,9-dihydroxy-4-methoxy-2,8-dimethyl-7-oxotridecan-3-yl) (R,Z)-2-hydroxypent-3-ene-1,3,4-tricarboxylate

  • ~81%

  • 109946-35-2

    互变霉素

  • 170708-67-5

    170708-67-5

  • ~81%

  • 109946-35-2

    互变霉素

  • 165961-34-2

    165961-34-2

  • ~77%

  • 109946-35-2

    互变霉素

毒理性展开↓

CHEMICAL IDENTIFICATION

RTECS NUMBER :
WX1000000
CHEMICAL NAME :
Tautomycin
CAS REGISTRY NUMBER :
109946-35-2
LAST UPDATED :
199410
DATA ITEMS CITED :
3
MOLECULAR FORMULA :
C42-H70-O12.3/2H2-O
MOLECULAR WEIGHT :
793.00

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
7500 ug/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intraperitoneal
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
5 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value

MUTATION DATA

TYPE OF TEST :
Morphological transformation
TEST SYSTEM :
Human Leukocyte
DOSE/DURATION :
1 mg/L
REFERENCE :
JANTAJ Journal of Antibiotics. (Japan Antibiotics Research Assoc., 2-20-8 Kamiosaki, Shinagawa-ku, Tokyo, 141, Japan) V.2-5, 1948-52; V.21- 1968- Volume(issue)/page/year: 41,932,1988
毒理学数据:

1、  急性毒性: 小鼠经口LD507500μg/kg小鼠腹膜腔LD505 mg/kg
2、  致突变性: 形态转变试验:人类白细胞,1mg/L;

MSDS 展开↓

Name: Tautomycin Material Safety Data Sheet
Synonym: None Known
CAS: 109946-35-2
Section 1 - Chemical Product   MSDS Name:Tautomycin Material Safety Data Sheet
Synonym:None Known

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
109946-35-2 Tautomycin unlisted
Hazard Symbols: T+
Risk Phrases: 28

Section 3 - HAZARDS IDENTIFICATION
  EMERGENCY OVERVIEW
Very toxic if swallowed.The toxicological properties of this material have not been fully investigated.Mutagen.
Potential Health Effects
Eye:
May cause eye irritation.
Skin:
May cause skin irritation.
Ingestion:
May be fatal if swallowed. 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:
Laboratory experiments have resulted in mutagenic effects.

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. Flush skin with plenty of water for at least 15 minutes while removing contaminated clothing and shoes. Wash clothing before reuse.
Ingestion:
Never give anything by mouth to an unconscious person. Get medical aid immediately. Do NOT induce vomiting. If conscious and alert, rinse mouth and drink 2-4 cupfuls of milk or water. Wash mouth out with water.
Inhalation:
Remove from exposure and move to fresh air immediately. If breathing is difficult, give oxygen. Get medical aid. Do NOT use mouth-to-mouth resuscitation. If breathing has ceased apply artificial respiration using oxygen and a suitable mechanical device such as a bag and a mask.
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.
Extinguishing Media:
Use water spray, dry chemical, carbon dioxide, or chemical foam.

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. Do not breathe dust, vapor, mist, or gas. Do not get in eyes, on skin, or on clothing. Keep container tightly closed. Do not ingest or inhale. Use only in a chemical fume hood.
Storage:
Store in a cool, dry place. Store in a tightly closed container.
Deep freeze (below -20C).

Section 8 - EXPOSURE CONTROLS, PERSONAL PROTECTION
  Engineering Controls:
Facilities storing or utilizing this material should be equipped with an eyewash facility and a safety shower. Use adequate ventilation to keep airborne concentrations low.
Exposure Limits CAS# 109946-35-2: 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 prevent skin exposure.
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: Not available.
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: Not available.
Autoignition Temperature: Not available.
Flash Point: Not available.
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature:
Solubility in water:
Specific Gravity/Density:
Molecular Formula: C41H66O13
Molecular Weight: 766.4542

Section 10 - STABILITY AND REACTIVITY
  Chemical Stability:
Not currently available.
Conditions to Avoid:
Dust generation.
Incompatibilities with Other Materials:
Oxidizing agents.
Hazardous Decomposition Products:
Carbon monoxide, carbon dioxide.
Hazardous Polymerization: Will not occur.

Section 11 - TOXICOLOGICAL INFORMATION
  RTECS#:
CAS# 109946-35-2: WX1000000 LD50/LC50:
CAS# 109946-35-2: Oral, mouse: LD50 = 7500 ug/kg.
Carcinogenicity:
Tautomycin - 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: T+
Risk Phrases:
R 28 Very toxic if swallowed.
Safety Phrases:
S 1 Keep locked up.
S 28A After contact with skin, wash immediately with
plenty of water.
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# 109946-35-2: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 109946-35-2 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 109946-35-2 is not listed on the TSCA inventory.
It is for research and development use only.


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:198.83

2、摩尔体积(cm3/mol):645.8

3、等张比容(90.2K):1712.7

4、表面张力(dyne/cm):49.4

5、介电常数:无可用的

6、极化率(10-24cm3):78.82

7、单一同位素质量:766.450342 Da

8、标称质量:766 Da

9、平均质量:766.9549 Da

计算化学数据


1、   疏水参数计算参考值(XlogP):4.9

2、   氢键供体数量:3

3、   氢键受体数量:13

4、   可旋转化学键数量:21

5、   互变异构体数量:9

6、   拓扑分子极性表面积(TPSA):192

7、   重原子数量:54

8、   表面电荷:0

9、   复杂度:1360

10、同位素原子数量:0

11、确定原子立构中心数量:13

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

上下游相关产品

上游产品

更多
  • 1054656-75-5

    3,4-dibenzyl 1-((3R,4S,5R,8S,9S,12R)-12-((2S,3S,6R,8S,9R)-3,9-dimethyl-8-((S)-3-methyl-4-oxopentyl)-1,7-dioxaspiro[5.5]undecan-2-yl)-5,9-dihydroxy-4-methoxy-2,8-dimethyl-7-oxotridecan-3-yl) (R,Z)-2-hydroxypent-3-ene-1,3,4-tricarboxylate

  • 158466-61-6

    N/A

  • 158466-62-7

    (2R,3R)-2-Methoxy-4-methyl-1-(phenylsulfoxy)-3-pentyl (4Z,3R)-5-(ethoxycarbonyl)-3-((diethyl(1-methylethyl)silyl)oxy)-4-((1,1-dimethylethoxy)carbonyl)-4-hexenoate

  • 158466-64-9

    N/A

立即下载安装“化学加”APP
专业、功能强大,随时调用更加方便