2-chloro-N-({4-[(dimethylamino)methyl]phenyl}methyl)acetamide hydrochloride

• ChemBase编号: 251383
• 分子式: C12H18Cl2N2O
• 平均质量: 277.19012
• 单一同位素质量: 276.07961857
• SMILES: C(=O)(NCc1ccc(CN(C)C)cc1)CCl.Cl
• Canonical SMILES: ClCC(=O)NCc1ccc(cc1)CN(C)C.Cl
• InChI: InChI=1S/C12H17ClN2O.ClH/c1-15(2)9-11-5-3-10(4-6-11)8-14-12(16)7-13;/h3-6H,7-9H2,1-2H3,(H,14,16);1H
• InChIKey: NALACCVJRCDZHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-N-({4-[(dimethylamino)methyl]phenyl}methyl)acetamide hydrochloride
• IUPAC传统名: 2-chloro-N-({4-[(dimethylamino)methyl]phenyl}methyl)acetamide hydrochloride
• 别名: 2-chloro-N-{4-[(dimethylamino)methyl]benzyl}acetamide hydrochloride

登记号

• MDL号: MFCD07689460
• PubChem SID: 164307293
• PubChem CID: 16266959

理论计算性质

• Acid pKa: 13.319266
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -1.7638034
• LogD (pH = 7.4): -0.13617656
• Log P: 1.3966014
• 摩尔折射率: 67.2711 cm^3
• 极化性: 25.923058 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 95 - 97°C
• 疏水性(logP): 1.397

产品相关信息

• 纯度: 95%
• 成盐信息: HCl