3-cyclopropyl-6-phenyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylic acid

• ChemBase ID: 263895
• Molecular Formular: C16H12N2O3
• Molecular Mass: 280.27808
• Monoisotopic Mass: 280.08479225
• SMILES: c12c(nc(cc1C(=O)O)c1ccccc1)onc2C1CC1
• Canonical SMILES: OC(=O)c1cc(nc2c1c(no2)C1CC1)c1ccccc1
• InChI: InChI=1S/C16H12N2O3/c19-16(20)11-8-12(9-4-2-1-3-5-9)17-15-13(11)14(18-21-15)10-6-7-10/h1-5,8,10H,6-7H2,(H,19,20)
• InChIKey: SWVAOLWKFNBQHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-cyclopropyl-6-phenyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylic acid
• IUPAC Traditional name: 3-cyclopropyl-6-phenyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylic acid
• Synonyms: 3-cyclopropyl-6-phenylpyrido[3,2-d][1,2]oxazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD09742573
• PubChem SID: 164319805
• PubChem CID: 16795749

CALCULATED PROPERTIES

• Acid pKa: 3.4769428
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0943904
• LogD (pH = 7.4): -0.27387896
• Log P: 3.1082838
• Molar Refractivity: 75.6345 cm^3
• Polarizability: 30.272772 Å^3
• Polar Surface Area: 76.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 199 - 201°C
• Hydrophobicity(logP): 3.627

Product Information

• Purity: 95%