2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine dihydrochloride

• ChemBase编号: 143896
• 分子式: C8H14Cl2N2S
• 平均质量: 241.18116
• 单一同位素质量: 240.02547482
• SMILES: Cc1nc2c(s1)CCCC2N.Cl.Cl
• Canonical SMILES: Cc1nc2c(s1)CCCC2N.Cl.Cl
• InChI: InChI=1S/C8H12N2S.2ClH/c1-5-10-8-6(9)3-2-4-7(8)11-5;;/h6H,2-4,9H2,1H3;2*1H
• InChIKey: YPTVADPUASOBGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine dihydrochloride
• IUPAC传统名: 2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine dihydrochloride
• 别名: 2-Methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine dihydrochloride

登记号

• MDL号: MFCD09864346
• PubChem SID: 162238113
• PubChem CID: 47000732

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -1.5243479
• LogD (pH = 7.4): 0.02455525
• Log P: 1.2357652
• 摩尔折射率: 45.8533 cm^3
• 极化性: 17.94475 Å^3
• 极化表面积: 38.91 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

产品相关信息

• Empirical Formula (Hill Notation): C8H14Cl2N2S

详细说明

Sigma Aldrich - CBR00647

Other Notes
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