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

• ChemBase ID: 263904
• Molecular Formular: C15H12N2O4
• Molecular Mass: 284.26678
• Monoisotopic Mass: 284.07970687
• SMILES: c12c(c(cc(n1)c1c(OC)cccc1)C(=O)O)c(no2)C
• Canonical SMILES: COc1ccccc1c1nc2onc(c2c(c1)C(=O)O)C
• InChI: InChI=1S/C15H12N2O4/c1-8-13-10(15(18)19)7-11(16-14(13)21-17-8)9-5-3-4-6-12(9)20-2/h3-7H,1-2H3,(H,18,19)
• InChIKey: VMYWIQZCJOOZPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09737322
• PubChem SID: 164319814
• PubChem CID: 16790544

CALCULATED PROPERTIES

• Acid pKa: 3.4775572
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.15745619
• LogD (pH = 7.4): -1.2111865
• Log P: 2.1708162
• Molar Refractivity: 74.6985 cm^3
• Polarizability: 29.845325 Å^3
• Polar Surface Area: 85.45 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 229 - 231°C
• Hydrophobicity(logP): 2.633

Product Information

• Purity: 95%