benzyl 6-methylpyridine-3-carboxylate

• ChemBase编号: 89538
• 分子式: C14H13NO2
• 平均质量: 227.25852
• 单一同位素质量: 227.09462866
• SMILES: n1cc(ccc1C)C(=O)OCc1ccccc1
• Canonical SMILES: Cc1ccc(cn1)C(=O)OCc1ccccc1
• InChI: InChI=1S/C14H13NO2/c1-11-7-8-13(9-15-11)14(16)17-10-12-5-3-2-4-6-12/h2-9H,10H2,1H3
• InChIKey: IPQRAUYMTFBYLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: benzyl 6-methylpyridine-3-carboxylate
• IUPAC传统名: benzyl 6-methylpyridine-3-carboxylate
• 别名: Benzyl 6-methylpyridine-3-carboxylate; 5-[(Benzyloxy)carbonyl]-2-methylpyridine; Benzyl 6-methylnicotinate

登记号

• PubChem SID: 162104697
• PubChem CID: 20795982

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.601263
• LogD (pH = 7.4): 2.6147192
• Log P: 2.6148937
• 摩尔折射率: 65.1305 cm^3
• 极化性: 25.20545 Å^3
• 极化表面积: 39.19 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: Harmful/Irritant/Store under Argon