2-[methyl(pyridin-3-ylmethyl)amino]acetic acid dihydrochloride

• ChemBase编号: 30600
• 分子式: C9H14Cl2N2O2
• 平均质量: 253.12566
• 单一同位素质量: 252.04323306
• SMILES: C(=O)(CN(Cc1cnccc1)C)O.Cl.Cl
• Canonical SMILES: CN(Cc1cccnc1)CC(=O)O.Cl.Cl
• InChI: InChI=1S/C9H12N2O2.2ClH/c1-11(7-9(12)13)6-8-3-2-4-10-5-8;;/h2-5H,6-7H2,1H3,(H,12,13);2*1H
• InChIKey: BOKQZBYYPJJIFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[methyl(pyridin-3-ylmethyl)amino]acetic acid dihydrochloride
• IUPAC传统名: [methyl(pyridin-3-ylmethyl)amino]acetic acid dihydrochloride
• 别名: N-Methyl-N-(pyridin-3-ylmethyl)glycine dihydrochloride; (Methyl-pyridin-3-ylmethyl-amino)-acetic acid dihydrochloride

登记号

• MDL号: MFCD11506479
• PubChem SID: 160993907
• PubChem CID: 46736424

理论计算性质

• Acid pKa: 1.2219888
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.5563602
• LogD (pH = 7.4): -2.5676565
• Log P: -2.5543377
• 摩尔折射率: 48.5284 cm^3
• 极化性: 18.839268 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

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• Empirical Formula (Hill Notation): C9H14Cl2N2O2

详细说明

Sigma Aldrich - CBR00618

Other Notes
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