methyl 3-methylpyrazine-2-carboxylate

• ChemBase编号: 291874
• 分子式: C7H8N2O2
• 平均质量: 152.15062
• 单一同位素质量: 152.05857751
• SMILES: COC(=O)c1c(C)nccn1
• Canonical SMILES: Cc1nccnc1C(=O)OC
• InChI: InChI=1S/C7H8N2O2/c1-5-6(7(10)11-2)9-4-3-8-5/h3-4H,1-2H3
• InChIKey: AUDOINDPGADJPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-methylpyrazine-2-carboxylate
• IUPAC传统名: methyl 3-methylpyrazine-2-carboxylate
• 别名: Methyl 3-methylpyrazine-2-carboxylate; 3-methyl-pyrazine-2-carboxylic acid methyl ester; 3-METHYLPYRAZINE-2-CARBOXYLIC ACID METHYL ESTER

登记号

• CAS号: 41110-29-6
• MDL号: MFCD08705766
• PubChem SID: 180677405
• PubChem CID: 13153469

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.1414027
• LogD (pH = 7.4): -0.14140159
• Log P: -0.14140157
• 摩尔折射率: 37.989 cm^3
• 极化性: 14.77813 Å^3
• 极化表面积: 52.08 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: 95+%; 98%; min 98%