2-[methyl(pyridin-2-ylmethyl)amino]acetic acid hydrate dihydrochloride

• ChemBase编号: 143874
• 分子式: C9H16Cl2N2O3
• 平均质量: 271.14094
• 单一同位素质量: 270.05379774
• SMILES: CN(Cc1ccccn1)CC(=O)O.O.Cl.Cl
• Canonical SMILES: CN(Cc1ccccn1)CC(=O)O.O.Cl.Cl
• InChI: InChI=1S/C9H12N2O2.2ClH.H2O/c1-11(7-9(12)13)6-8-4-2-3-5-10-8;;;/h2-5H,6-7H2,1H3,(H,12,13);2*1H;1H2
• InChIKey: PQFYZCDUBRNSSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[methyl(pyridin-2-ylmethyl)amino]acetic acid hydrate dihydrochloride
• IUPAC传统名: [methyl(pyridin-2-ylmethyl)amino]acetic acid hydrate dihydrochloride
• 别名: N-Methyl-N-(pyridin-2-ylmethyl)glycine dihydrochloride hydrate

登记号

• MDL号: MFCD13193824
• PubChem SID: 162238091
• PubChem CID: 53398789

理论计算性质

• Acid pKa: 2.4694612
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.0993166
• LogD (pH = 7.4): -2.861111
• Log P: -2.073385
• 摩尔折射率: 48.0062 cm^3
• 极化性: 18.840088 Å^3
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• Empirical Formula (Hill Notation): C9H16Cl2N2O3

详细说明

Sigma Aldrich - CBR00611

Other Notes
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