1,3-dihydroxy-octahydro-1H-1,3-benzodiazole-2-carboxylic acid; ethanol

• ChemBase编号: 74021
• 分子式: C10H20N2O5
• 平均质量: 248.2762
• 单一同位素质量: 248.13722175
• SMILES: N1(C2C(CCCC2)N(C1C(=O)O)O)O.OCC
• Canonical SMILES: OC(=O)C1N(O)C2C(N1O)CCCC2.CCO
• InChI: InChI=1S/C8H14N2O4.C2H6O/c11-8(12)7-9(13)5-3-1-2-4-6(5)10(7)14;1-2-3/h5-7,13-14H,1-4H2,(H,11,12);3H,2H2,1H3
• InChIKey: IFIUWKMSXIXIFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-dihydroxy-octahydro-1H-1,3-benzodiazole-2-carboxylic acid; ethanol
• IUPAC传统名: 1,3-dihydroxy-hexahydro-2H-1,3-benzodiazole-2-carboxylic acid; ethyl alcohol
• 别名: 1,3-Dihydroxyperhydrobenzimidazol-2-carboxylic acid ethanolate tech

登记号

• MDL号: MFCD00168339
• PubChem SID: 162038940
• PubChem CID: 2736164

理论计算性质

• Acid pKa: 3.7106864
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.9871702
• LogD (pH = 7.4): -3.4998243
• Log P: -0.19868778
• 摩尔折射率: 46.0521 cm^3
• 极化性: 18.947182 Å^3
• 极化表面积: 84.24 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true