5-amino-1-methyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 43949
• 分子式: C5H8N4O
• 平均质量: 140.14322
• 单一同位素质量: 140.0698109
• SMILES: c1(c(n(nc1)C)N)C(=O)N
• Canonical SMILES: NC(=O)c1cnn(c1N)C
• InChI: InChI=1S/C5H8N4O/c1-9-4(6)3(2-8-9)5(7)10/h2H,6H2,1H3,(H2,7,10)
• InChIKey: JGSQVTVXGXOSCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-amino-1-methyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: 5-amino-1-methylpyrazole-4-carboxamide
• 别名: 5-Amino-1-methyl-1H-pyrazole-4-carboxamide; 5-Amino-1-methylpyrazole-4-carboxamide, tech; 5-Amino-1-methyl-1H-pyrazole-4-carboxamide

登记号

• CAS号: 18213-75-7
• MDL号: MFCD00111808
• PubChem SID: 162048712
• PubChem CID: 265696

理论计算性质

• Acid pKa: 13.380901
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.83830494
• LogD (pH = 7.4): -0.8378936
• Log P: -0.8378888
• 摩尔折射率: 47.9935 cm^3
• 极化性: 12.964438 Å^3
• 极化表面积: 86.93 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 221-225°C; 223 - 235 °C; 223-235°C
• 疏水性(logP): -1.68

安全信息

• 保存注意事项: Harmful/Irritant; IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: >95%; 95%
• Empirical Formula (Hill Notation): C5H8N4O

详细说明

Sigma Aldrich - CBR00420

Other Notes
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Legal Information
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