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

• ChemBase ID: 252465
• Molecular Formular: C14H12N2O4
• Molecular Mass: 272.25608
• Monoisotopic Mass: 272.07970687
• SMILES: c12c(c(cc(c3c(oc(c3)C)C)n1)C(=O)O)c(no2)C
• Canonical SMILES: Cc1cc(c(o1)C)c1nc2onc(c2c(c1)C(=O)O)C
• InChI: InChI=1S/C14H12N2O4/c1-6-4-9(8(3)19-6)11-5-10(14(17)18)12-7(2)16-20-13(12)15-11/h4-5H,1-3H3,(H,17,18)
• InChIKey: ZECCXTCEYRVPNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(2,5-dimethylfuran-3-yl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylic acid
• IUPAC Traditional name: 6-(2,5-dimethylfuran-3-yl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylic acid
• Synonyms: 6-(2,5-dimethyl-3-furyl)-3-methylisoxazolo[5,4-b]pyridine-4-carboxylic acid

Database IDs

• MDL Number: MFCD08444335
• PubChem SID: 164308375
• PubChem CID: 9291151

CALCULATED PROPERTIES

• Acid pKa: 3.477599
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.14546445
• LogD (pH = 7.4): -1.5141351
• Log P: 1.8678557
• Molar Refractivity: 71.0481 cm^3
• Polarizability: 27.743647 Å^3
• Polar Surface Area: 89.36 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 266 - 268°C
• Hydrophobicity(logP): 3.057

Product Information

• Purity: 95%