5,5-二乙基丙二酰脲

5,5-二乙基丙二酰脲 基本信息
CAS号 57-44-3 分子式 C8H12N2O3
分子量 184.19200 精确质量 　184.08500
PSA 　75.27000 LogP 　0.81640
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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 化学图谱 毒性 MSDS 结构与计算数据 上下游

基本信息 展开↓

CAS号：
57-44-3
3D弹球模型：
立即前往扯扯看
分子式：
C8H12N2O3
分子量：
184.19200
中文名称：
5,5-二乙基丙二酰脲
英文名称：
5,5-diethylbarbituric acid
中文别名：
5,5-二乙基丙二酰脲;
5,5-二乙基-2,4,6(1h,3h,5h)-嘧啶三酮;
巴比通
英文别名：
5,5-diethylbarbituric acid;
barbitone sodium;
Malonal;
5,5-diethyl-1,3-diazinane-2,4,6-trione;
barbital sodium;
barbital;
Barbitone;
Vesperal;
Veronal;
DEBA;
5,5-Diethylbarbituric acid;
Ethylbarbital;
sodium 5,5-diethylbarbiturate;
Uronal;
Diemal
精确分子量/精确质量：
184.08500
极性分子表面积/PSA：
75.27000
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：
MFCD00036212
EINECS：
200-331-2
PubChem：
24891513
BRN：
163999
InChI：
InChI=1/C8H12N2O3/c1-3-8(4-2)5(11)9-7(13)10-6(8)12/h3-4H2,1-2H3,(H2,9,10,11,12,13)

生产制备方法及用途展开↓

制备方法

丙二酸二乙酯经乙基化、环合、酸化而得。

合成制备方法

丙二酸二乙酯经乙基化、环合、酸化而得。

用途简介

配制缓冲溶液。蛋白电泳。肝功能测定。过氧化氢稳定剂。

用途

配制缓冲溶液。蛋白电泳。肝功能测定。过氧化氢稳定剂。

该品可作为催眠药，由于安全性、有效性及反复使用产生耐药性等原因，巴比妥类作催眠药用已趋于减少。巴比妥片剂是卫生部1982年9月公布的淘汰药品之一。巴比妥可作过氧化氢稳定剂；用于配制缓冲溶液，蛋白电泳，肝功能测定等。

物化性质展开↓

外观与性状：
固体
密度：
1.139g/cm3
熔点：
188-192ºC
折射率：
1.458
存储条件/存储方法：
通风低温干燥,与库房食品原料分开存放
其它信息：

1.       性状：白色针状结晶或结晶性粉末。无气味。微苦。在真空中升华。

2.       密度（g/mL,25/4℃）：未确定

3.       相对蒸汽密度（g/mL,空气=1）：未确定

4.       熔点（ºC）：188～192

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）：未确定

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）：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：1g产品溶于约130ml冷水、13ml沸水、14ml乙醇、75ml氯仿和25ml乙醚，溶于丙酮、乙酸乙酯、石油醚、乙酸、戊醇、吡啶、苯胺、硝基苯和碱溶液。

安全信息展开↓

危险类别码：
R20;R40;R63
安全说明：
S36/37
安全标志：
:
危险标志：
Xn

合成路线查看所有的合成路线

  • 64-10-8

    苯基脲

  • +

  • 57-13-6

    尿素

  • →

    ~70%

  • 57-44-3

    5,5-二乙基丙二酰脲

  • 129951-98-0

    129951-98-0

  • →

    ~16%

  • 57-44-3

    5,5-二乙基丙二酰脲

  • +

  • 129952-10-9

    129952-10-9

  • 51209-91-7

    5,5-Diethyl-1-(2-methylpropyl)barbituric acid

  • →

    ~6%

  • 57-44-3

    5,5-二乙基丙二酰脲

  • +

  • 129952-11-0

    129952-11-0

化学图谱

  1. 巴比妥红外图谱(IR1)

  2. 巴比妥红外图谱(IR2)

  3. 巴比妥质谱(MS)

  4. 巴比妥核磁图(13CNMR)

  5. 巴比妥Raman光谱

  6. 巴比妥核磁图(1HNMR)

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毒理性展开↓

CHEMICAL IDENTIFICATION

RTECS NUMBER :
CQ3500000
CHEMICAL NAME :
Barbituric acid, 5,5-diethyl-
CAS REGISTRY NUMBER :
57-44-3
BEILSTEIN REFERENCE NO. :
0163999
LAST UPDATED :
199612
DATA ITEMS CITED :
24
MOLECULAR FORMULA :
C8-H12-N2-O3
MOLECULAR WEIGHT :
184.22
WISWESSER LINE NOTATION :
T6VMVMV FHJ F2 F2

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intraperitoneal
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
246 mg/kg
TOXIC EFFECTS :
Behavioral - somnolence (general depressed activity) Behavioral - convulsions or effect on seizure threshold
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Subcutaneous
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
450 mg/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 :
Oral
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
600 mg/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 :
178 mg/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 :
Subcutaneous
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
630 mg/kg
TOXIC EFFECTS :
Behavioral - sleep Behavioral - somnolence (general depressed activity) Lungs, Thorax, or Respiration - other changes
TYPE OF TEST :
LDLo - Lowest published lethal dose
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Mammal - cat
DOSE/DURATION :
250 mg/kg
TOXIC EFFECTS :
Behavioral - ataxia Behavioral - rigidity (including catalepsy) Behavioral - analgesia
TYPE OF TEST :
LDLo - Lowest published lethal dose
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - rabbit
DOSE/DURATION :
275 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
TYPE OF TEST :
LDLo - Lowest published lethal dose
ROUTE OF EXPOSURE :
Intraperitoneal
SPECIES OBSERVED :
Rodent - rabbit
DOSE/DURATION :
225 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
TYPE OF TEST :
LDLo - Lowest published lethal dose
ROUTE OF EXPOSURE :
Subcutaneous
SPECIES OBSERVED :
Rodent - rabbit
DOSE/DURATION :
250 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
TYPE OF TEST :
LDLo - Lowest published lethal dose
ROUTE OF EXPOSURE :
Intravenous
SPECIES OBSERVED :
Rodent - rabbit
DOSE/DURATION :
350 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
TYPE OF TEST :
LDLo - Lowest published lethal dose
ROUTE OF EXPOSURE :
Intravenous
SPECIES OBSERVED :
Bird - chicken
DOSE/DURATION :
225 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
TYPE OF TEST :
Morphological transformation
TYPE OF TEST :
Mutation test systems - not otherwise specified
TYPE OF TEST :
Cytogenetic analysis
TYPE OF TEST :
Cytogenetic analysis

MUTATION DATA

TYPE OF TEST :
Cytogenetic analysis
TEST SYSTEM :
Rodent - hamster Fibroblast
DOSE/DURATION :
2 gm/L/48H
REFERENCE :
MUREAV Mutation Research. (Elsevier Science Pub. B.V., POB 211, 1000 AE Amsterdam, Netherlands) V.1- 1964- Volume(issue)/page/year: 48,337,1977 *** REVIEWS *** TOXICOLOGY REVIEW NEURAI Neurology. (Modern Medicine Pub., Inc., 1 E. First St., Duluth, MN 55802) V.1- 1951- Volume(issue)/page/year: 3,58,1953 TOXICOLOGY REVIEW PHREA7 Physiological Reviews. (American Physiological Soc., 9650 Rockville Pike, Bethesda, MD 20814) V.1- 1921- Volume(issue)/page/year: 19,472,1939 TOXICOLOGY REVIEW FNSCA6 Forensic Science. (Lausanne, Switzerland) V.1-11, 1972-78. For pub lisher information, see FSINDR. Volume(issue)/page/year: 2,67,1973 *** NIOSH STANDARDS DEVELOPMENT AND SURVEILLANCE DATA *** NIOSH OCCUPATIONAL EXPOSURE SURVEY DATA : NOHS - National Occupational Hazard Survey (1974) NOHS Hazard Code - 84316 No. of Facilities: 605 (estimated) No. of Industries: 3 No. of Occupations: 4 No. of Employees: 4834 (estimated) NOES - National Occupational Exposure Survey (1983) NOES Hazard Code - 84316 No. of Facilities: 538 (estimated) No. of Industries: 1 No. of Occupations: 5 No. of Employees: 11338 (estimated) No. of Female Employees: 8933 (estimated)

MSDS 展开↓

Name: Barbital Material Safety Data Sheet
Synonym: Barbital free acid; barbitone; ethylbarbital; diethyl barbituric aci
CAS: 57-44-3
Section 1 - Chemical Product   MSDS Name:Barbital Material Safety Data Sheet
Synonym:Barbital free acid; barbitone; ethylbarbital; diethyl barbituric aci
Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
57-44-3 Barbital 100 200-331-2
Hazard Symbols: XN
Risk Phrases: 20/22
Section 3 - HAZARDS IDENTIFICATION
  EMERGENCY OVERVIEW
Harmful by inhalation and if swallowed.
Potential Health Effects
Eye:
Causes eye irritation.
Skin:
Causes skin irritation. May cause skin sensitization, an allergic reaction, which becomes evident upon re-exposure to this material.
Ingestion:
Not available.
Inhalation:
Dust is irritating to the respiratory tract.
Chronic:
Not available.
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:
Flush skin with plenty of water for at least 15 minutes while removing contaminated clothing and shoes. Get medical aid if irritation develops or persists.
Ingestion:
If victim is conscious and alert, give 2-4 cupfuls of milk or water.
Never give anything by mouth to an unconscious person. Get medical aid immediately.
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.
Extinguishing Media:
For small fires, use dry chemical, carbon dioxide, water spray or alcohol-resistant 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. Avoid generating dusty conditions.
Section 7 - HANDLING and STORAGE
  Handling:
Wash thoroughly after handling. Wash hands before eating. Use with adequate ventilation. Minimize dust generation and accumulation.
Avoid contact with eyes, skin, and clothing. Avoid ingestion and inhalation.
Storage:
Store in a cool, dry place.
Section 8 - EXPOSURE CONTROLS, PERSONAL PROTECTION
  Engineering Controls:
Use adequate ventilation to keep airborne concentrations low.
Exposure Limits CAS# 57-44-3: 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 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: white
Odor: odorless
pH: Acidic
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 374 deg F
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: Slightly soluble in water.
Specific Gravity/Density: 1.2
Molecular Formula: C8H12N2O3
Molecular Weight: 184.0956
Section 10 - STABILITY AND REACTIVITY
  Chemical Stability:
Stable under normal temperatures and pressures.
Conditions to Avoid:
None reported.
Incompatibilities with Other Materials:
None reported.
Hazardous Decomposition Products:
Nitrogen oxides, carbon monoxide, carbon dioxide.
Hazardous Polymerization: Has not been reported.
Section 11 - TOXICOLOGICAL INFORMATION
  RTECS#:
CAS# 57-44-3: CQ3500000 LD50/LC50:
CAS# 57-44-3: Oral, mouse: LD50 = 600 mg/kg.
Carcinogenicity:
Barbital - Not listed by ACGIH, IARC, or NTP.
Other:
See actual entry in RTECS for complete information.
Section 12 - ECOLOGICAL INFORMATION
 
Section 13 - DISPOSAL CONSIDERATIONS
  Products which are considered hazardous for supply are classified as Special Waste and the disposal of such chemicals is covered by regulations which may vary according to location. Contact a specialist disposal company or the local waste regulator for advice. Empty containers must be decontaminated before returning for recycling.
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 20/22 Harmful by inhalation and if swallowed.
Safety Phrases:
S 28 After contact with skin, wash immediately
with...
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# 57-44-3: 2
Canada
CAS# 57-44-3 is listed on Canada's DSL List.
CAS# 57-44-3 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 57-44-3 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

五、分子性质数据：

1、   摩尔折射率：44.09

2、   摩尔体积（m3/mol）：161.5

3、   等张比容（90.2K）：389.1

4、   表面张力（dyne/cm）：33.6

5、   极化率（10-24cm3）：17.47

计算化学数据

1.疏水参数计算参考值（XlogP）:无

2.氢键供体数量:2

3.氢键受体数量:3

4.可旋转化学键数量:2

5.互变异构体数量:5

6.拓扑分子极性表面积75.3

7.重原子数量:13

8.表面电荷:0

9.复杂度:247

10.同位素原子数量:0

11.确定原子立构中心数量:0

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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