(4-propyl-4H-1,2,4-triazol-3-yl)methanamine dihydrochloride

• ChemBase编号: 143940
• 分子式: C6H14Cl2N4
• 平均质量: 213.10816
• 单一同位素质量: 212.05955183
• SMILES: CCCn1cnnc1CN.Cl.Cl
• Canonical SMILES: CCCn1cnnc1CN.Cl.Cl
• InChI: InChI=1S/C6H12N4.2ClH/c1-2-3-10-5-8-9-6(10)4-7;;/h5H,2-4,7H2,1H3;2*1H
• InChIKey: SQABGOMYGSQPNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (4-propyl-4H-1,2,4-triazol-3-yl)methanamine dihydrochloride
• IUPAC传统名: (4-propyl-1,2,4-triazol-3-yl)methanamine dihydrochloride
• 别名: 1-(4-Propyl-4H-1,2,4-triazol-3-yl)methanamine dihydrochloride

登记号

• MDL号: MFCD13186121
• PubChem SID: 162238157
• PubChem CID: 53398799

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.1249168
• LogD (pH = 7.4): -1.4314952
• Log P: -0.80373454
• 摩尔折射率: 41.1987 cm^3
• 极化性: 15.076591 Å^3
• 极化表面积: 56.73 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): C6H14Cl2N4

详细说明

Sigma Aldrich - CBR00643

Other Notes
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