(2-methyl-1,3-thiazol-4-yl)methanamine dihydrochloride

• ChemBase编号: 121174
• 分子式: C5H10Cl2N2S
• 平均质量: 201.1173
• 单一同位素质量: 199.99417469
• SMILES: n1c(csc1C)CN.Cl.Cl
• Canonical SMILES: NCc1csc(n1)C.Cl.Cl
• InChI: InChI=1S/C5H8N2S.2ClH/c1-4-7-5(2-6)3-8-4;;/h3H,2,6H2,1H3;2*1H
• InChIKey: BWVNSRUBFMCHKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-methyl-1,3-thiazol-4-yl)methanamine dihydrochloride
• IUPAC传统名: (2-methyl-1,3-thiazol-4-yl)methanamine dihydrochloride
• 别名: 1-(2-Methyl-1,3-thiazol-4-yl)methanamine dihydrochloride; (2-methylthiazol-4-yl)methanamine dihydrochloride

登记号

• MDL号: MFCD13031916
• PubChem SID: 162215527
• PubChem CID: 45595358

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -2.6272247
• LogD (pH = 7.4): -0.970441
• Log P: -0.03765635
• 摩尔折射率: 33.6583 cm^3
• 极化性: 13.235427 Å^3
• 极化表面积: 38.91 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

产品相关信息

• 成盐信息: 2 HCl
• Empirical Formula (Hill Notation): C5H10Cl2N2S

详细说明

Sigma Aldrich - CBR00687

Other Notes
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