57-44-3 (巴比妥,Diethylmalonylurea)

结构式:
CAS号:
57-44-3
中文名称:
巴比妥
英文名称:
Diethylmalonylurea
分子式:
C8H12N2O3
分子量:
184.192481994629
简介:
巴比妥(Barbital)为无色针状结晶或白色粉末。熔点188-192℃,溶于热水、乙醇、乙醚、氯仿。在氢氧化碱溶液或碳酸碱溶液中溶解。无臭,味微苦。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。

巴比妥(57-44-3)名称与标识符

名称

中文别名:
巴比妥;5、5-二乙基巴比土酸;佛罗那;二乙基巴比土酸;巴比酮;二乙巴比妥酸;巴比妥 BARTITAL;佛蘿那;5,5-二乙基-2,4,6(1H,3H,5H)- 嘧啶三酮;5,5-二乙基巴比土酸;5,5-二乙基丙二酰脲;BBT培养基;巴比妥 - * PSY;巴比妥 AR;巴比妥,BR;巴比妥标准品;巴比特鲁;巴比通;二乙基丙二酰脲;佛罗拿;乌洛托品缓冲液(药典),Hexamethylenetetramine;
英文别名:
Diethylmalonylurea;5,5-diethylbarbituric acid;barbital free acid crystalline--dea*schedule iv I;barbital methanol solution;Barbital;Barbitone;***;5,5-diethyl-1,3-diazinane-2,4,6-trione;5,5-Diethyl-2,4,6(1H,3H,5H)-pyriMidinetrione;barbital sodium;barbitone sodium;DEBA;Diemal;Ethylbarbital;Malonal;sodium 5,5-diethylbarbiturate;Uronal;Veronal;Vesperal;Diethylbarbitone;WLN: T6VMVMV FHJ F2 F2;Barbitalum [INN-Latin];DB01483;BRN 0163999;Barbital, BioXtra, >=99.0% (T);NSC31352;D0E0WQ;BRD-K83359602-001-01-5;CHEBI:31252;2,4,6(1H,3H,5H)-Pyrimidinetrione, 5,5-diethyl-(9CI);NSC759567;55-Diethyl-246(1H3H5H)-pyrimidinetrione;UNII-5WZ53ENE2P;AB00443731_03;diethylmalonyl urea;7979P;SR-01000872752-1;CCG-214014;Barbital (VAN);Oprea1_012884;Barbituric acid55-diethyl-(8CI);NSC-31352;5,5-Dietilhexahidropirimidina-2,4,6-triona;Tox21_111650_1;Veroletten;Barbital-d5;Barbital Faes Brand;Dormileno;Diethylbarbituric acid;Diethyl-barbituric acid;BARBITAL [EP IMPURITY];5-24-09-00137 (Beilstein Handbook Reference);2,4,6(1H,3H,5H)-Pyrimidinetrione, 5,5-diethyl-;BARBITAL [MART.];Barbital [INN:BAN:JAN:NF];5WZ53ENE2P;5,5-dietil-2,4,6 (1H, 3H, 5H)-pirimidinetriona;Diemalum;2,4,6 (1H, 3H, 5H)-pirimidinatriona, 5,5-dietil-;LS-24148;Barbituric acid,5-diethyl-;Barbital 1.0 mg/ml in Methanol;Barbitale [DCIT];W-105467;BARBITAL [JAN];Barbital 0.1 mg/ml in Methanol;Veronal (TN);5 5-Diethylhexahydropyrimidine-2 4 6-trione;Barbitonum;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;NSC 31352;Verolettin;SCHEMBL43818;Barbital [INN:JAN];Barbital (JP15/INN);BARBITAL [MI];AI3-02727;NCGC00159419-04;5,5-Diethyl-pyrimidine-2,4,6-trione;Medinal;Barbital (TN);AKOS015903028;5 5-Diethylbarbituric acid;2,6(1H,3H,5H)-Pyrimidinetrione, 5,5-diethyl-;C8H12N2O3;EINECS 200-331-2;Barbital, 1mg/ml in Methanol;NCGC00159419-03;Barbital (JP17/INN);DTXCID802643;CAS-57-44-3;Barbitale;Tox21_111650;BARBITAL [EP MONOGRAPH];Faes Brand of Barbital;Veronal acetate;Barbital, European Pharmacopoeia (EP) Reference Standard;57-44-3;BARBITAL [INN];Sedeval;Q412409;Kyselina 5,5-diethylbarbiturova [Czech];Barbitalum;Kyselina 5,5-diethylbarbiturova;BARBITAL [VANDF];D01740;NSC-759567;DEA No. 2145;barbital-;SR-01000872752;SBI-0207064.P001;Hypnogene;Dietilmalonilurea;5,5-diethylpyrimidine-2,4,6(1H,3H,5H)-trione;Pharmakon1600-01900040;CHEMBL444;Epitope ID:117124;DTXSID5022643;BARBITAL [WHO-DD];NCGC00159419-02;Oprea1_497227;Dormonal;CCRIS 7420;Barbituric acid, 5,5-diethyl-;NS00003391;Barbital (1.0mg/ml in Acetonitrile);200-331-2;BRD-K83359602-001-02-3;BARBITAL (MART.);Barbitalum (INN-Latin);BARBITAL (EP MONOGRAPH);5,5-Diethyl-2,4,6(1H,3H,5H)-pyrimidinetrione;5,5-Diethyl-barbituric acid;5,5-Diethylbarbituric acid;pyrimidine-2,4,6(1H,3H,5H)-trione, 5,5-diethyl-;FB18141;BARBITAL (EP IMPURITY);

标识符

InChIKey:
FTOAOBMCPZCFFF-UHFFFAOYSA-N
Inchi:
1S/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)
SMILES:
O=C1C(C(NC(N1)=O)=O)(CC)CC

巴比妥(57-44-3)物化性质

实验特性

  • LogP : 0.81640
  • PSA : 75.27000
  • Merck : 13,965
  • 折射率 : 1.4200 (estimate)
  • 沸点 : 318.14°C (rough estimate)
  • 熔点 : 188-192 ºC
  • 闪点 : 11 °C
  • 颜色与性状 : 白色针状结晶或结晶性粉末。无气味。微苦。在真空中升华。
  • 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。
  • 酸度系数(pKa) : 7.43(at 25℃)
  • 密度 : 1.2200

计算特性

  • 精确分子量 : 184.08500
  • 氢键供体数量 : 2
  • 氢键受体数量 : 3
  • 可旋转化学键数量 : 2
  • 同位素质量 : 184.08479225g/mol
  • 重原子数量 : 13
  • 复杂度 : 247
  • 同位素原子数量 : 0
  • 确定原子立构中心数量 : 0
  • 不确定原子立构中心数量 : 0
  • 确定化学键立构中心数量 : 0
  • 不确定化学键立构中心数量 : 0
  • 共价键单元数量 : 1
  • 疏水参数计算参考值(XlogP) : 无
  • 互变异构体数量 : 5
  • 表面电荷 : 0
  • 拓扑分子极性表面积 : 75.3Ų

巴比妥(57-44-3)安全信息

巴比妥(57-44-3)国际标准相关数据

EINECS:
200-331-2

巴比妥(57-44-3)推荐厂家 更多厂家(3)

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巴比妥(57-44-3)相关文献

巴比妥(57-44-3) MSDS

基础信息

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 NamecontentEINECS#
57-44-3Barbital100200-331-2
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