1H-imidazol-2-ylmethanamine dihydrochloride

• ChemBase编号: 52856
• 分子式: C4H9Cl2N3
• 平均质量: 170.04036
• 单一同位素质量: 169.01735266
• SMILES: n1c([nH]cc1)CN.Cl.Cl
• Canonical SMILES: NCc1ncc[nH]1.Cl.Cl
• InChI: InChI=1S/C4H7N3.2ClH/c5-3-4-6-1-2-7-4;;/h1-2H,3,5H2,(H,6,7);2*1H
• InChIKey: KYUDBQDDNKPSIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1H-imidazol-2-ylmethanamine dihydrochloride; (1H-imidazol-2-yl)methanamine dihydrochloride
• IUPAC传统名: 1H-imidazol-2-ylmethanamine dihydrochloride
• 别名: 2-Aminomethyl-1H-imidazole dihydrochloride; (1H-Imidazol-2-yl)methylamine dihydrochloride; 2-(Aminomethyl)-1H-imidazole dihydrochloride 95%; 2-(Aminomethyl)imidazole dihydrochloride; 1H-imidazol-2-ylmethanamine dihydrochloride

登记号

• CAS号: 22600-77-7
• MDL号: MFCD06738779
• PubChem SID: 162057619
• PubChem CID: 12417863

理论计算性质

• Acid pKa: 12.628644
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -3.381472
• LogD (pH = 7.4): -1.754192
• Log P: -0.9462893
• 摩尔折射率: 26.8132 cm^3
• 极化性: 10.506741 Å^3
• 极化表面积: 54.7 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 234-241 °C; 238(dec.)°C
• 疏水性(logP): -1.077

安全信息

• 保存注意事项: Harmful/Irritant; IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: 95%; 97%; 98%
• Empirical Formula (Hill Notation): C4H7N3 · 2HCl

详细说明

Sigma Aldrich - 738840

包装
1 g in glass bottle