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

• ChemBase ID: 252438
• Molecular Formular: C14H12N2O3S
• Molecular Mass: 288.32168
• Monoisotopic Mass: 288.05686325
• SMILES: c12c(c(cc(c3c(sc(c3)C)C)n1)C(=O)O)c(no2)C
• Canonical SMILES: Cc1cc(c(s1)C)c1nc2onc(c2c(c1)C(=O)O)C
• InChI: InChI=1S/C14H12N2O3S/c1-6-4-9(8(3)20-6)11-5-10(14(17)18)12-7(2)16-19-13(12)15-11/h4-5H,1-3H3,(H,17,18)
• InChIKey: GYFFBITYMQOGDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(2,5-dimethylthiophen-3-yl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylic acid
• IUPAC Traditional name: 6-(2,5-dimethylthiophen-3-yl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylic acid
• Synonyms: 6-(2,5-dimethylthien-3-yl)-3-methylisoxazolo[5,4-b]pyridine-4-carboxylic acid

Database IDs

• MDL Number: MFCD08166694
• PubChem SID: 164308348
• PubChem CID: 9291128

CALCULATED PROPERTIES

• Acid pKa: 3.4783096
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3880101
• LogD (pH = 7.4): 0.018864034
• Log P: 3.400651
• Molar Refractivity: 75.4537 cm^3
• Polarizability: 29.5179 Å^3
• Polar Surface Area: 76.22 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 256 - 258°C
• Hydrophobicity(logP): 3.785

Product Information

• Purity: 95%