(1-methyl-1H-imidazol-2-yl)(phenyl)methanamine

• ChemBase编号: 90577
• 分子式: C11H13N3
• 平均质量: 187.24102
• 单一同位素质量: 187.11094743
• SMILES: NC(c1ccccc1)c1nccn1C
• Canonical SMILES: Cn1ccnc1C(c1ccccc1)N
• InChI: InChI=1S/C11H13N3/c1-14-8-7-13-11(14)10(12)9-5-3-2-4-6-9/h2-8,10H,12H2,1H3
• InChIKey: NXDJOGFBTIDOQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-methyl-1H-imidazol-2-yl)(phenyl)methanamine
• IUPAC传统名: (1-methylimidazol-2-yl)(phenyl)methanamine
• 别名: 1-(1-Methyl-1H-imidazol-2-yl)-1-phenylmethylamine; alpha-(1-Methyl-1H-imidazol-2-yl)benzylamine; 2-[Amino(phenyl)methyl]-1-methyl-1H-imidazole; 1-(1-methyl-1H-imidazol-2-yl)-1-phenylmethanamine; (1-methyl-1H-imidazol-2-yl)(phenyl)methylamine; (1-methyl-1H-imidazol-2-yl)(phenyl)methanamine

登记号

• CAS号: 871565-28-5
• MDL号: MFCD07686049
• PubChem SID: 162077373
• PubChem CID: 16226802

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.90222114
• LogD (pH = 7.4): 0.7286347
• Log P: 1.2138162
• 摩尔折射率: 56.0678 cm^3
• 极化性: 21.873526 Å^3
• 极化表面积: 43.84 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

• 熔点: -14°C; 51 - 53°C
• 疏水性(logP): 0.287

安全信息

• 保存注意事项: Irritant

产品相关信息

• 纯度: 95%