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

• ChemBase ID: 252399
• Molecular Formular: C14H10N2O3
• Molecular Mass: 254.2408
• Monoisotopic Mass: 254.06914219
• SMILES: c12c(c(cc(n1)c1ccccc1)C(=O)O)c(no2)C
• Canonical SMILES: OC(=O)c1cc(nc2c1c(C)no2)c1ccccc1
• InChI: InChI=1S/C14H10N2O3/c1-8-12-10(14(17)18)7-11(15-13(12)19-16-8)9-5-3-2-4-6-9/h2-7H,1H3,(H,17,18)
• InChIKey: NNKBJIAZFVEYII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08271755
• PubChem SID: 164308309
• PubChem CID: 9317228

CALCULATED PROPERTIES

• Acid pKa: 3.478944
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.31645265
• LogD (pH = 7.4): -1.0531175
• Log P: 2.3284874
• Molar Refractivity: 68.2353 cm^3
• Polarizability: 27.318502 Å^3
• Polar Surface Area: 76.22 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.183

Product Information

• Purity: 95%