2-{[(dimethyl-1,2-oxazol-4-yl)methyl]sulfanyl}pyridine-3-carboxylic acid

• ChemBase编号: 244855
• 分子式: C12H12N2O3S
• 平均质量: 264.30028
• 单一同位素质量: 264.05686325
• SMILES: c1(c(onc1C)C)CSc1c(C(=O)O)cccn1
• Canonical SMILES: OC(=O)c1cccnc1SCc1c(C)noc1C
• InChI: InChI=1S/C12H12N2O3S/c1-7-10(8(2)17-14-7)6-18-11-9(12(15)16)4-3-5-13-11/h3-5H,6H2,1-2H3,(H,15,16)
• InChIKey: NGIXNFYAERHBRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(dimethyl-1,2-oxazol-4-yl)methyl]sulfanyl}pyridine-3-carboxylic acid
• IUPAC传统名: 2-{[(dimethyl-1,2-oxazol-4-yl)methyl]sulfanyl}pyridine-3-carboxylic acid
• 别名: 2-{[(3,5-dimethylisoxazol-4-yl)methyl]thio}nicotinic acid

登记号

• MDL号: MFCD06655262
• PubChem SID: 164300765
• PubChem CID: 2531871

理论计算性质

• Acid pKa: 3.6999333
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.10807896
• LogD (pH = 7.4): -1.3714325
• Log P: 1.7901746
• 摩尔折射率: 70.0747 cm^3
• 极化性: 25.82701 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

• 疏水性(logP): 1.23

产品相关信息

• 纯度: 95%