2-methyl-7-oxo-4H,7H-pyrazolo[1,5-a]pyrimidine-6-carboxylic acid

• ChemBase编号: 143897
• 分子式: C8H7N3O3
• 平均质量: 193.15948
• 单一同位素质量: 193.0487411
• SMILES: Cc1cc2[nH]cc(c(=O)n2n1)C(=O)O
• Canonical SMILES: Cc1cc2n(n1)c(=O)c(c[nH]2)C(=O)O
• InChI: InChI=1S/C8H7N3O3/c1-4-2-6-9-3-5(8(13)14)7(12)11(6)10-4/h2-3,9H,1H3,(H,13,14)
• InChIKey: SFJGLPBGKDVSDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-7-oxo-4H,7H-pyrazolo[1,5-a]pyrimidine-6-carboxylic acid
• IUPAC传统名: 2-methyl-7-oxo-4H-pyrazolo[1,5-a]pyrimidine-6-carboxylic acid
• 别名: 2-Methyl-7-oxo-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxylic acid; 2-methyl-7-oxo-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxylic acid

登记号

• CAS号: 98555-13-6
• MDL号: MFCD20502644; MFCD12198436
• PubChem SID: 162238114
• PubChem CID: 22468379

理论计算性质

• Acid pKa: 3.238375
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.4169922
• LogD (pH = 7.4): -3.6143172
• Log P: -0.1758202
• 摩尔折射率: 47.4927 cm^3
• 极化性: 17.156265 Å^3
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

产品相关信息

• Empirical Formula (Hill Notation): C8H7N3O3

详细说明

Sigma Aldrich - CBR00315

Other Notes
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