3-methyl-2-{[(2-methyl-1,3-thiazol-4-yl)methyl]amino}butanoic acid dihydrochloride

• ChemBase编号: 259583
• 分子式: C10H18Cl2N2O2S
• 平均质量: 301.23312
• 单一同位素质量: 300.04660419
• SMILES: n1c(csc1C)CNC(C(=O)O)C(C)C.Cl.Cl
• Canonical SMILES: CC(C(C(=O)O)NCc1csc(n1)C)C.Cl.Cl
• InChI: InChI=1S/C10H16N2O2S.2ClH/c1-6(2)9(10(13)14)11-4-8-5-15-7(3)12-8;;/h5-6,9,11H,4H2,1-3H3,(H,13,14);2*1H
• InChIKey: MINVECQBTXJRLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-2-{[(2-methyl-1,3-thiazol-4-yl)methyl]amino}butanoic acid dihydrochloride
• IUPAC传统名: 3-methyl-2-{[(2-methyl-1,3-thiazol-4-yl)methyl]amino}butanoic acid dihydrochloride
• 别名: 3-methyl-2-{[(2-methyl-1,3-thiazol-4-yl)methyl]amino}butanoic acid dihydrochloride

登记号

• MDL号: MFCD11858098
• PubChem SID: 164315493
• PubChem CID: 42933719

理论计算性质

• Acid pKa: 2.1568527
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.1353525
• LogD (pH = 7.4): -1.1574479
• Log P: -1.1355202
• 摩尔折射率: 58.007 cm^3
• 极化性: 22.993437 Å^3
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): -1.959

产品相关信息

• 纯度: 95%