methyl 5-bromo-3-methylpyridine-2-carboxylate

• ChemBase编号: 67347
• 分子式: C8H8BrNO2
• 平均质量: 230.05862
• 单一同位素质量: 228.9738405
• SMILES: c1(c(cc(cn1)Br)C)C(=O)OC
• Canonical SMILES: COC(=O)c1ncc(cc1C)Br
• InChI: InChI=1S/C8H8BrNO2/c1-5-3-6(9)4-10-7(5)8(11)12-2/h3-4H,1-2H3
• InChIKey: KZPOANNAYCXMSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-bromo-3-methylpyridine-2-carboxylate
• IUPAC传统名: methyl 5-bromo-3-methylpyridine-2-carboxylate
• 别名: 5-Bromo-3-methylpyridine-2-carboxylic acid methyl ester; Methyl 5-bromo-3-methylpicolinate; 5-Bromo-2-(methoxycarbonyl)-3-methylpyridine; Methyl 5-bromo-3-methylpyridine-2-carboxylate; Methyl 5-bromo-3-methylpicolinate

登记号

• CAS号: 213771-32-5
• MDL号: MFCD07375126
• PubChem SID: 162033082
• PubChem CID: 45789787

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.2270622
• LogD (pH = 7.4): 2.2270746
• Log P: 2.2270746
• 摩尔折射率: 48.2184 cm^3
• 极化性: 18.567604 Å^3
• 极化表面积: 39.19 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: Harmful/Irritant/Light Sensitive/Store under Argon; IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: 95+%; 98%