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

• ChemBase ID: 263899
• Molecular Formular: C14H10N2O3S
• Molecular Mass: 286.3058
• Monoisotopic Mass: 286.04121319
• SMILES: c12c(nc(cc1C(=O)O)c1sccc1)onc2C1CC1
• Canonical SMILES: OC(=O)c1cc(nc2c1c(no2)C1CC1)c1cccs1
• InChI: InChI=1S/C14H10N2O3S/c17-14(18)8-6-9(10-2-1-5-20-10)15-13-11(8)12(16-19-13)7-3-4-7/h1-2,5-7H,3-4H2,(H,17,18)
• InChIKey: PDWNCPRTWRQPJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-cyclopropyl-6-(thiophen-2-yl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxylic acid
• IUPAC Traditional name: 3-cyclopropyl-6-(thiophen-2-yl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxylic acid
• Synonyms: 3-cyclopropyl-6-(thiophen-2-yl)pyrido[3,2-d][1,2]oxazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD09738046
• PubChem SID: 164319809
• PubChem CID: 16791252

CALCULATED PROPERTIES

• Acid pKa: 3.473736
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.8684655
• LogD (pH = 7.4): -0.49764886
• Log P: 2.8854318
• Molar Refractivity: 72.5244 cm^3
• Polarizability: 28.962349 Å^3
• Polar Surface Area: 76.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 236 - 238°C
• Hydrophobicity(logP): 3.741

Product Information

• Purity: 95%