3-methyl-6-(5-methylthiophen-2-yl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxylic acid

• ChemBase编号: 252964
• 分子式: C13H10N2O3S
• 平均质量: 274.2951
• 单一同位素质量: 274.04121319
• SMILES: c12c(c(cc(n1)c1sc(cc1)C)C(=O)O)c(no2)C
• Canonical SMILES: Cc1ccc(s1)c1nc2onc(c2c(c1)C(=O)O)C
• InChI: InChI=1S/C13H10N2O3S/c1-6-3-4-10(19-6)9-5-8(13(16)17)11-7(2)15-18-12(11)14-9/h3-5H,1-2H3,(H,16,17)
• InChIKey: PAVYUFBDOSJQBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-6-(5-methylthiophen-2-yl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxylic acid
• IUPAC传统名: 3-methyl-6-(5-methylthiophen-2-yl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxylic acid
• 别名: 3-methyl-6-(5-methylthien-2-yl)isoxazolo[5,4-b]pyridine-4-carboxylic acid

登记号

• MDL号: MFCD08691261
• PubChem SID: 164308874
• PubChem CID: 16227536

理论计算性质

• 里宾斯基五规则: true
• Acid pKa: 3.4757824
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.736438
• LogD (pH = 7.4): -0.63101476
• Log P: 2.7514963
• 摩尔折射率: 70.1815 cm^3
• 极化性: 27.767366 Å^3
• 极化表面积: 76.22 Å^2
• 可自由旋转的化学键: 2

分子性质

理化性质

• 疏水性(logP): 3.796

产品相关信息

• 纯度: 95%