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

• ChemBase ID: 264375
• Molecular Formular: C11H12N2O3
• Molecular Mass: 220.22458
• Monoisotopic Mass: 220.08479225
• SMILES: c12c(onc2C(C)C)nc(cc1C(=O)O)C
• Canonical SMILES: Cc1nc2onc(c2c(c1)C(=O)O)C(C)C
• InChI: InChI=1S/C11H12N2O3/c1-5(2)9-8-7(11(14)15)4-6(3)12-10(8)16-13-9/h4-5H,1-3H3,(H,14,15)
• InChIKey: QXEGEYHKNDAFAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09735552
• PubChem SID: 164320285
• PubChem CID: 16788787

CALCULATED PROPERTIES

• Acid pKa: 3.486228
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.33469474
• LogD (pH = 7.4): -1.7091751
• Log P: 1.6703041
• Molar Refractivity: 57.264 cm^3
• Polarizability: 21.862568 Å^3
• Polar Surface Area: 76.22 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 202 - 204°C
• Hydrophobicity(logP): 2.512

Product Information

• Purity: 95%