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

• ChemBase ID: 252460
• Molecular Formular: C12H8N2O4
• Molecular Mass: 244.20292
• Monoisotopic Mass: 244.04840675
• SMILES: c12c(c(cc(n1)c1occc1)C(=O)O)c(no2)C
• Canonical SMILES: OC(=O)c1cc(nc2c1c(C)no2)c1ccco1
• InChI: InChI=1S/C12H8N2O4/c1-6-10-7(12(15)16)5-8(9-3-2-4-17-9)13-11(10)18-14-6/h2-5H,1H3,(H,15,16)
• InChIKey: CDSYAVVUQVMVKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08166691
• PubChem SID: 164308370
• PubChem CID: 9291137

CALCULATED PROPERTIES

• Acid pKa: 3.472161
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.6297905
• LogD (pH = 7.4): -1.9948101
• Log P: 1.3887341
• Molar Refractivity: 60.6262 cm^3
• Polarizability: 24.230246 Å^3
• Polar Surface Area: 89.36 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.569

Product Information

• Purity: 95%