2-(5-amino-3-methyl-1H-pyrazol-1-yl)acetic acid hydrochloride

• ChemBase编号: 143663
• 分子式: C6H10ClN3O2
• 平均质量: 191.6155
• 单一同位素质量: 191.04615426
• SMILES: Cc1cc(n(n1)CC(=O)O)N.Cl
• Canonical SMILES: Cc1cc(n(n1)CC(=O)O)N.Cl
• InChI: InChI=1S/C6H9N3O2.ClH/c1-4-2-5(7)9(8-4)3-6(10)11;/h2H,3,7H2,1H3,(H,10,11);1H
• InChIKey: YPFOTRUPJDITOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-amino-3-methyl-1H-pyrazol-1-yl)acetic acid hydrochloride
• IUPAC传统名: (5-amino-3-methylpyrazol-1-yl)acetic acid hydrochloride
• 别名: (5-Amino-3-methyl-1H-pyrazol-1-yl)acetic acid hydrochloride

登记号

• MDL号: MFCD13186201
• PubChem SID: 162237880
• PubChem CID: 47000728

理论计算性质

• Acid pKa: 3.4726474
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.5816245
• LogD (pH = 7.4): -4.045245
• Log P: -1.7004014
• 摩尔折射率: 49.5912 cm^3
• 极化性: 14.331353 Å^3
• 极化表面积: 81.14 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• Empirical Formula (Hill Notation): C6H10ClN3O2

详细说明

Sigma Aldrich - CBR00837

Other Notes
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