ethenyl carbamate

• ChemBase编号: 179519
• 分子式: C3H5NO2
• 平均质量: 87.0773
• 单一同位素质量: 87.03202841
• SMILES: C=COC(=O)N
• Canonical SMILES: NC(=O)OC=C
• InChI: InChI=1S/C3H5NO2/c1-2-6-3(4)5/h2H,1H2,(H2,4,5)
• InChIKey: LVLANIHJQRZTPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethenyl carbamate
• IUPAC传统名: vinyl carbamate
• 别名: Ethenyl Ester Carbamic Acid; Vinyl Ester Carbamic Acid; NSC 133266; Vinyl Carbamate

登记号

• CAS号: 15805-73-9
• PubChem SID: 164235429
• PubChem CID: 27492

理论计算性质

• Acid pKa: 15.171999
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 0.09367721
• LogD (pH = 7.4): 0.093677215
• Log P: 0.09367721
• 摩尔折射率: 19.7817 cm^3
• 极化性: 7.9805565 Å^3
• 极化表面积: 52.32 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Dichloromethane; DMSO; Methanol
• 外观: White Solid
• 熔点: 52-54°C

安全信息

• 保存条件: Refrigerator

详细说明

Toronto Research Chemicals - V375000

A potent promutagen. Also mutagenic to Salmonella typhimurium TA 1535 and TA 100 in the presence of reduced nicotinamide adenine dinucleotide phosphate-fortified rat or mouse liver mitochondrial supernatant fractions.

参考文献

• Dahl, G.A., et al.: Cancer Research, 38, 3793 (1978)
• Dahl, G.A., et al.: Cancer Research, 40, 1194 (1978)
• Leithauser, M.T. et al.: Carcinogenesis, 11, 3, 463 (1990)