methyl (1r,4r)-4-(aminomethyl)cyclohexane-1-carboxylate hydrochloride

• ChemBase编号: 180508
• 分子式: C9H18ClNO2
• 平均质量: 207.69772
• 单一同位素质量: 207.1026065
• SMILES: [C@@H]1(CC[C@@H](CC1)CN)C(=O)OC.Cl
• Canonical SMILES: NC[C@@H]1CC[C@H](CC1)C(=O)OC.Cl
• InChI: InChI=1S/C9H17NO2.ClH/c1-12-9(11)8-4-2-7(6-10)3-5-8;/h7-8H,2-6,10H2,1H3;1H/t7-,8-
• InChIKey: PZPSRTWFJCGJLP-KMMPGQJCSA-N

名称和登记号

名称

• IUPAC标准名: methyl (1r,4r)-4-(aminomethyl)cyclohexane-1-carboxylate hydrochloride
• IUPAC传统名: methyl (1r,4r)-4-(aminomethyl)cyclohexane-1-carboxylate hydrochloride
• 别名: Methyl trans-4-(aminomethyl)cyclohexanecarboxylate Hydrochloride

登记号

• CAS号: 29275-88-5
• PubChem SID: 164236418
• PubChem CID: 12721445

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -2.166826
• LogD (pH = 7.4): -1.7559041
• Log P: 0.85746294
• 摩尔折射率: 46.6728 cm^3
• 极化性: 18.871552 Å^3
• 极化表面积: 52.32 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true