4-(3-aminopropyl)-1,3-thiazol-2-amine dihydrochloride

• ChemBase编号: 143956
• 分子式: C6H13Cl2N3S
• 平均质量: 230.15852
• 单一同位素质量: 229.02072379
• SMILES: c1c(nc(s1)N)CCCN.Cl.Cl
• Canonical SMILES: NCCCc1csc(n1)N.Cl.Cl
• InChI: InChI=1S/C6H11N3S.2ClH/c7-3-1-2-5-4-10-6(8)9-5;;/h4H,1-3,7H2,(H2,8,9);2*1H
• InChIKey: BHCHUXXNTHWMGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-aminopropyl)-1,3-thiazol-2-amine dihydrochloride
• IUPAC传统名: 4-(3-aminopropyl)-1,3-thiazol-2-amine dihydrochloride
• 别名: 4-(3-Aminopropyl)-1,3-thiazol-2-amine dihydrochloride

登记号

• MDL号: MFCD13186149
• PubChem SID: 162238173
• PubChem CID: 47000672

理论计算性质

• Acid pKa: 16.957567
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.8888013
• LogD (pH = 7.4): -2.2773025
• Log P: 0.22027692
• 摩尔折射率: 42.8457 cm^3
• 极化性: 16.215948 Å^3
• 极化表面积: 64.93 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): C6H13Cl2N3S

详细说明

Sigma Aldrich - CBR00631

Other Notes
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