3-methyl-2-{[(3-methylphenyl)methyl]amino}butanoic acid hydrochloride

• ChemBase编号: 258863
• 分子式: C13H20ClNO2
• 平均质量: 257.7564
• 单一同位素质量: 257.11825657
• SMILES: N(C(C(=O)O)C(C)C)Cc1cc(ccc1)C.Cl
• Canonical SMILES: CC(C(C(=O)O)NCc1cccc(c1)C)C.Cl
• InChI: InChI=1S/C13H19NO2.ClH/c1-9(2)12(13(15)16)14-8-11-6-4-5-10(3)7-11;/h4-7,9,12,14H,8H2,1-3H3,(H,15,16);1H
• InChIKey: RIURKBAUEGFJPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-2-{[(3-methylphenyl)methyl]amino}butanoic acid hydrochloride
• IUPAC传统名: 3-methyl-2-{[(3-methylphenyl)methyl]amino}butanoic acid hydrochloride
• 别名: 3-methyl-2-{[(3-methylphenyl)methyl]amino}butanoic acid hydrochloride

登记号

• MDL号: MFCD11798838
• PubChem SID: 164314773
• PubChem CID: 42935489

理论计算性质

• Acid pKa: 2.2841496
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.507947
• LogD (pH = 7.4): 0.50750834
• Log P: 0.50807893
• 摩尔折射率: 63.9213 cm^3
• 极化性: 25.174873 Å^3
• 极化表面积: 49.33 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): -0.303

产品相关信息

• 纯度: 95%