methyl 3-amino-5-hydroxypyrazine-2-carboxylate

• ChemBase编号: 815690
• 分子式: C6H7N3O3
• 平均质量: 169.13808
• 单一同位素质量: 169.0487411
• SMILES: c1(c(ncc(n1)O)C(=O)OC)N
• Canonical SMILES: COC(=O)c1ncc(nc1N)O
• InChI: InChI=1S/C6H7N3O3/c1-12-6(11)4-5(7)9-3(10)2-8-4/h2H,1H3,(H3,7,9,10)
• InChIKey: JYUKXBXGBDQLMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-amino-5-hydroxypyrazine-2-carboxylate
• IUPAC传统名: methyl 3-amino-5-hydroxypyrazine-2-carboxylate
• 别名: methyl 3-amino-5-hydroxypyrazine-2-carboxylate

登记号

• CAS号: 1503-03-3

理论计算性质

• Acid pKa: 10.10743
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.43364143
• LogD (pH = 7.4): 0.43281353
• Log P: 0.43365204
• 摩尔折射率: 40.7058 cm^3
• 极化性: 14.880526 Å^3
• 极化表面积: 98.33 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

• 纯度: 98%