3-(2-methylphenyl)-[1,2]oxazolo[5,4-b]pyridine-5-carboxylic acid

• ChemBase ID: 273338
• Molecular Formular: C14H10N2O3
• Molecular Mass: 254.2408
• Monoisotopic Mass: 254.06914219
• SMILES: c12c(noc1ncc(c2)C(=O)O)c1c(C)cccc1
• Canonical SMILES: Cc1ccccc1c1noc2c1cc(cn2)C(=O)O
• InChI: InChI=1S/C14H10N2O3/c1-8-4-2-3-5-10(8)12-11-6-9(14(17)18)7-15-13(11)19-16-12/h2-7H,1H3,(H,17,18)
• InChIKey: JIUDUNZWOYVAPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD20233441
• PubChem SID: 164329248
• PubChem CID: 54592812

CALCULATED PROPERTIES

• Acid pKa: 3.6893487
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.90142274
• LogD (pH = 7.4): -0.59920233
• Log P: 2.7105386
• Molar Refractivity: 68.685 cm^3
• Polarizability: 27.319866 Å^3
• Polar Surface Area: 76.22 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 185 - 187°C
• Hydrophobicity(logP): 3.113

Product Information

• Purity: 95%