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

• ChemBase ID: 263903
• Molecular Formular: C14H9ClN2O3
• Molecular Mass: 288.68586
• Monoisotopic Mass: 288.03016984
• SMILES: c12c(c(cc(n1)c1cc(Cl)ccc1)C(=O)O)c(no2)C
• Canonical SMILES: Clc1cccc(c1)c1nc2onc(c2c(c1)C(=O)O)C
• InChI: InChI=1S/C14H9ClN2O3/c1-7-12-10(14(18)19)6-11(16-13(12)20-17-7)8-3-2-4-9(15)5-8/h2-6H,1H3,(H,18,19)
• InChIKey: OTRKYBZVUKHQEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(3-chlorophenyl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylic acid
• IUPAC Traditional name: 6-(3-chlorophenyl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylic acid
• Synonyms: 6-(3-chlorophenyl)-3-methylpyrido[3,2-d][1,2]oxazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD09740834
• PubChem SID: 164319813
• PubChem CID: 16794010

CALCULATED PROPERTIES

• Acid pKa: 3.47886
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.92041725
• LogD (pH = 7.4): -0.44909695
• Log P: 2.932532
• Molar Refractivity: 73.0401 cm^3
• Polarizability: 29.198465 Å^3
• Polar Surface Area: 76.22 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 239 - 241°C
• Hydrophobicity(logP): 3.897

Product Information

• Purity: 95%