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

• ChemBase编号: 57631
• 分子式: C5H7N3O2
• 平均质量: 141.12798
• 单一同位素质量: 141.05382648
• SMILES: [nH]1c(c(cn1)C(=O)OC)N
• Canonical SMILES: COC(=O)c1cn[nH]c1N
• InChI: InChI=1S/C5H7N3O2/c1-10-5(9)3-2-7-8-4(3)6/h2H,1H3,(H3,6,7,8)
• InChIKey: KGQFAPZUQKYADG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-amino-1H-pyrazole-4-carboxylate; methyl 3-amino-1H-pyrazole-4-carboxylate
• IUPAC传统名: methyl 3-amino-2H-pyrazole-4-carboxylate; methyl 3-amino-1H-pyrazole-4-carboxylate
• 别名: Methyl 3-aminopyrazole-4-carboxylate; Methyl 5-amino-1H-pyrazole-4-carboxylate; 3-Amino-1H-pyrazole-4-carboxylic Acid Methyl Ester; 3-Aminopyrazole-4-carboxylic Acid Methyl Ester; Methyl 3-Aminopyrazole-4-carboxylate; Methyl 5-Amino-4-pyrazolecarboxylate; NSC 117628

登记号

• CAS号: 29097-00-5
• MDL号: MFCD02936636; MFCD03990487
• PubChem SID: 162062394
• PubChem CID: 272904

理论计算性质

• Acid pKa: 8.435642
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.19042185
• LogD (pH = 7.4): 0.15397368
• Log P: 0.19127183
• 摩尔折射率: 35.7244 cm^3
• 极化性: 12.80832 Å^3
• 极化表面积: 81.0 Å^2
• 可自由旋转的化学键: 2
• 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

• 纯度: 95+%; 98%

详细说明

Toronto Research Chemicals - M287010

A 5-membered heterocyclic amines used in the derivatization of azo dyes.