N-[(3-chlorophenyl)methyl]cyclopropanamine hydrochloride

• ChemBase编号: 144136
• 分子式: C10H13Cl2N
• 平均质量: 218.12292
• 单一同位素质量: 217.04250478
• SMILES: c1cc(cc(c1)Cl)CNC1CC1.Cl
• Canonical SMILES: Clc1cccc(c1)CNC1CC1.Cl
• InChI: InChI=1S/C10H12ClN.ClH/c11-9-3-1-2-8(6-9)7-12-10-4-5-10;/h1-3,6,10,12H,4-5,7H2;1H
• InChIKey: NNQFDHGTCMLUDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-chlorophenyl)methyl]cyclopropanamine hydrochloride
• IUPAC传统名: N-[(3-chlorophenyl)methyl]cyclopropanamine hydrochloride
• 别名: (3-Chlorobenzyl)cyclopropylamine hydrochloride

登记号

• MDL号: MFCD11841390
• PubChem SID: 162238353
• PubChem CID: 45596037

理论计算性质

• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): -0.52640384
• LogD (pH = 7.4): 0.7505009
• Log P: 2.601204
• 摩尔折射率: 51.322 cm^3
• 极化性: 20.350758 Å^3
• 极化表面积: 12.03 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• Empirical Formula (Hill Notation): C10H13Cl2N

详细说明

Sigma Aldrich - CBR00952

Other Notes
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