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

• ChemBase ID: 264339
• Molecular Formular: C13H16N2O3
• Molecular Mass: 248.27774
• Monoisotopic Mass: 248.11609238
• SMILES: c12c(onc1CC(C)(C)C)nc(cc2C(=O)O)C
• Canonical SMILES: Cc1nc2onc(c2c(c1)C(=O)O)CC(C)(C)C
• InChI: InChI=1S/C13H16N2O3/c1-7-5-8(12(16)17)10-9(6-13(2,3)4)15-18-11(10)14-7/h5H,6H2,1-4H3,(H,16,17)
• InChIKey: SVSKVVCYOFLHPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09740553
• PubChem SID: 164320249
• PubChem CID: 16793731

CALCULATED PROPERTIES

• Acid pKa: 3.4868968
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.1545876
• LogD (pH = 7.4): -1.2203338
• Log P: 2.1589527
• Molar Refractivity: 66.3142 cm^3
• Polarizability: 25.526573 Å^3
• Polar Surface Area: 76.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 224 - 226°C
• Hydrophobicity(logP): 3.44

Product Information

• Purity: 95%