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

• ChemBase ID: 258213
• Molecular Formular: C16H12N2O3
• Molecular Mass: 280.27808
• Monoisotopic Mass: 280.08479225
• SMILES: c12c(nc(cc1C(=O)O)C1CC1)onc2c1ccccc1
• Canonical SMILES: OC(=O)c1cc(nc2c1c(no2)c1ccccc1)C1CC1
• InChI: InChI=1S/C16H12N2O3/c19-16(20)11-8-12(9-6-7-9)17-15-13(11)14(18-21-15)10-4-2-1-3-5-10/h1-5,8-9H,6-7H2,(H,19,20)
• InChIKey: AHZIVNTXLOCTGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09733297
• PubChem SID: 164314123
• PubChem CID: 16786537

CALCULATED PROPERTIES

• Acid pKa: 3.4742415
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0918413
• LogD (pH = 7.4): -0.27464086
• Log P: 3.1082838
• Molar Refractivity: 75.6345 cm^3
• Polarizability: 30.27808 Å^3
• Polar Surface Area: 76.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 213 - 215°C
• Hydrophobicity(logP): 3.663

Product Information

• Purity: 95%