2-{[(5-methyl-1,2-oxazol-3-yl)methyl]sulfanyl}pyridine-3-carboxylic acid

• ChemBase编号: 249612
• 分子式: C11H10N2O3S
• 平均质量: 250.2737
• 单一同位素质量: 250.04121319
• SMILES: c1(c(SCc2noc(c2)C)nccc1)C(=O)O
• Canonical SMILES: Cc1onc(c1)CSc1ncccc1C(=O)O
• InChI: InChI=1S/C11H10N2O3S/c1-7-5-8(13-16-7)6-17-10-9(11(14)15)3-2-4-12-10/h2-5H,6H2,1H3,(H,14,15)
• InChIKey: BKCSWMINXLOCCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(5-methyl-1,2-oxazol-3-yl)methyl]sulfanyl}pyridine-3-carboxylic acid
• IUPAC传统名: 2-{[(5-methyl-1,2-oxazol-3-yl)methyl]sulfanyl}pyridine-3-carboxylic acid
• 别名: 2-{[(5-methylisoxazol-3-yl)methyl]thio}nicotinic acid

登记号

• MDL号: MFCD07310146
• PubChem SID: 164305522
• PubChem CID: 4962531

理论计算性质

• Acid pKa: 3.6950698
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.14974657
• LogD (pH = 7.4): -1.6290584
• Log P: 1.5486264
• 摩尔折射率: 65.0594 cm^3
• 极化性: 24.07583 Å^3
• 极化表面积: 76.22 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 169 - 171°C
• 疏水性(logP): 1.061

产品相关信息

• 纯度: 95%