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

• ChemBase ID: 257981
• Molecular Formular: C13H8N2O3
• Molecular Mass: 240.21422
• Monoisotopic Mass: 240.05349213
• SMILES: c12c(noc1ncc(c2)C(=O)O)c1ccccc1
• Canonical SMILES: OC(=O)c1cnc2c(c1)c(no2)c1ccccc1
• InChI: InChI=1S/C13H8N2O3/c16-13(17)9-6-10-11(8-4-2-1-3-5-8)15-18-12(10)14-7-9/h1-7H,(H,16,17)
• InChIKey: KHFHCPWZJQDGNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09735334
• PubChem SID: 164313891
• PubChem CID: 16788564

CALCULATED PROPERTIES

• Acid pKa: 3.6893766
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.38802892
• LogD (pH = 7.4): -1.1126124
• Log P: 2.1971173
• Molar Refractivity: 63.6438 cm^3
• Polarizability: 25.55586 Å^3
• Polar Surface Area: 76.22 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 225 - 227°C
• Hydrophobicity(logP): 2.72

Product Information

• Purity: 95%