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

• ChemBase ID: 252640
• Molecular Formular: C15H9F3N2O3
• Molecular Mass: 322.2387696
• Monoisotopic Mass: 322.05652682
• SMILES: c12c(c(cc(n1)c1c(C(F)(F)F)cccc1)C(=O)O)c(no2)C
• Canonical SMILES: OC(=O)c1cc(nc2c1c(C)no2)c1ccccc1C(F)(F)F
• InChI: InChI=1S/C15H9F3N2O3/c1-7-12-9(14(21)22)6-11(19-13(12)23-20-7)8-4-2-3-5-10(8)15(16,17)18/h2-6H,1H3,(H,21,22)
• InChIKey: VLIGFVSYYSWUCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-6-[2-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-b]pyridine-4-carboxylic acid
• IUPAC Traditional name: 3-methyl-6-[2-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-b]pyridine-4-carboxylic acid
• Synonyms: 3-methyl-6-[2-(trifluoromethyl)phenyl]isoxazolo[5,4-b]pyridine-4-carboxylic acid

Database IDs

• MDL Number: MFCD08444454
• PubChem SID: 164308550
• PubChem CID: 16227350

CALCULATED PROPERTIES

• Acid pKa: 3.478296
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1936829
• LogD (pH = 7.4): -0.1754547
• Log P: 3.206336
• Molar Refractivity: 74.209 cm^3
• Polarizability: 28.444052 Å^3
• Polar Surface Area: 76.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 170 - 172°C
• Hydrophobicity(logP): 4.068

Product Information

• Purity: 95%