methyl 5-bromo-6-hydroxypyridine-3-carboxylate

• ChemBase编号: 54212
• 分子式: C7H6BrNO3
• 平均质量: 232.03144
• 单一同位素质量: 230.95310506
• SMILES: c1(c(ncc(c1)C(=O)OC)O)Br
• Canonical SMILES: COC(=O)c1cnc(c(c1)Br)O
• InChI: InChI=1S/C7H6BrNO3/c1-12-7(11)4-2-5(8)6(10)9-3-4/h2-3H,1H3,(H,9,10)
• InChIKey: KKMVACLRBBJYIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-bromo-6-hydroxypyridine-3-carboxylate
• IUPAC传统名: methyl 5-bromo-6-hydroxypyridine-3-carboxylate
• 别名: Methyl 5-bromo-6-hydroxynicotinate; Methyl 5-bromo-6-hydroxypyridine-3-carboxylate; Methyl 5-bromo-1,6-dihydro-6-oxopyridine-3-carboxylate; 3-Bromo-2-hydroxy-5-(methoxycarbonyl)pyridine; Methyl 5-bromo-6-hydroxynicotinate 95%; Methyl 5-bromo-6-oxo-1,6-dihydropyridine-3-carboxylate; 5-Bromo-6-hydroxynicotinic acid methyl ester; Methyl 5-bromo-6-hydroxynicotinate

登记号

• CAS号: 381247-99-0
• MDL号: MFCD08235247
• PubChem SID: 162058975
• PubChem CID: 2764315

理论计算性质

• Acid pKa: 9.019308
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8185657
• LogD (pH = 7.4): 1.8085414
• Log P: 1.8186952
• 摩尔折射率: 45.8436 cm^3
• 极化性: 17.55553 Å^3
• 极化表面积: 59.42 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 225-227°C

安全信息

• 保存注意事项: Harmful/Irritant/Light Sensitive/Store under Argon; IRRITANT
• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 危险公开号: 36/37/38
• 安全公开号: 26-37-60
• TSCA收录: false; 否
• GHS危险品标识: GHS07
• GHS危险声明: H315-H319-H335
• GHS警示性声明: P261-P305+P351+P338-P302+P352-P321-P405-P501A

产品相关信息

• 纯度: 95+%; 97%