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

• ChemBase ID: 264366
• Molecular Formular: C11H12N2O3
• Molecular Mass: 220.22458
• Monoisotopic Mass: 220.08479225
• SMILES: c12c(onc2CCC)nc(cc1C(=O)O)C
• Canonical SMILES: CCCc1noc2c1c(cc(n2)C)C(=O)O
• InChI: InChI=1S/C11H12N2O3/c1-3-4-8-9-7(11(14)15)5-6(2)12-10(9)16-13-8/h5H,3-4H2,1-2H3,(H,14,15)
• InChIKey: UPLQNWLOZPYPCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09730395
• PubChem SID: 164320276
• PubChem CID: 16783678

CALCULATED PROPERTIES

• Acid pKa: 3.4870572
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.4323372
• LogD (pH = 7.4): -1.807357
• Log P: 1.5718865
• Molar Refractivity: 57.2905 cm^3
• Polarizability: 21.862778 Å^3
• Polar Surface Area: 76.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 169 - 171°C
• Hydrophobicity(logP): 2.642

Product Information

• Purity: 95%