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

• ChemBase ID: 252332
• Molecular Formular: C12H8N2O3S
• Molecular Mass: 260.26852
• Monoisotopic Mass: 260.02556313
• SMILES: c12c(c(cc(n1)c1sccc1)C(=O)O)c(no2)C
• Canonical SMILES: OC(=O)c1cc(nc2c1c(C)no2)c1cccs1
• InChI: InChI=1S/C12H8N2O3S/c1-6-10-7(12(15)16)5-8(9-3-2-4-18-9)13-11(10)17-14-6/h2-5H,1H3,(H,15,16)
• InChIKey: QCHINKJFVLQVEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08271739
• PubChem SID: 164308242
• PubChem CID: 9317168

CALCULATED PROPERTIES

• Acid pKa: 3.4757376
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.0905346
• LogD (pH = 7.4): -1.2768883
• Log P: 2.1056356
• Molar Refractivity: 65.1252 cm^3
• Polarizability: 26.01229 Å^3
• Polar Surface Area: 76.22 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 138 - 140°C
• Hydrophobicity(logP): 3.297

Product Information

• Purity: 95%