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

• ChemBase ID: 264394
• Molecular Formular: C15H13N3O3
• Molecular Mass: 283.28202
• Monoisotopic Mass: 283.09569129
• SMILES: c12c(nc(cc1C(=O)O)c1cnccc1)onc2C(C)C
• Canonical SMILES: OC(=O)c1cc(nc2c1c(no2)C(C)C)c1cccnc1
• InChI: InChI=1S/C15H13N3O3/c1-8(2)13-12-10(15(19)20)6-11(17-14(12)21-18-13)9-4-3-5-16-7-9/h3-8H,1-2H3,(H,19,20)
• InChIKey: MCMKHHNHWJAFTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09734521
• PubChem SID: 164320304
• PubChem CID: 16787752

CALCULATED PROPERTIES

• Acid pKa: 3.4023337
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.45279312
• LogD (pH = 7.4): -0.98340106
• Log P: 1.457009
• Molar Refractivity: 75.2798 cm^3
• Polarizability: 30.109852 Å^3
• Polar Surface Area: 89.11 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 279 - 281°C
• Hydrophobicity(logP): 2.673

Product Information

• Purity: 95%