6-methyl-4-(trifluoromethyl)furo[2,3-b]pyridine-2-carboxylic acid

• ChemBase ID: 256137
• Molecular Formular: C10H6F3NO3
• Molecular Mass: 245.1547496
• Monoisotopic Mass: 245.02997772
• SMILES: c12c(cc(o1)C(=O)O)c(C(F)(F)F)cc(n2)C
• Canonical SMILES: Cc1nc2oc(cc2c(c1)C(F)(F)F)C(=O)O
• InChI: InChI=1S/C10H6F3NO3/c1-4-2-6(10(11,12)13)5-3-7(9(15)16)17-8(5)14-4/h2-3H,1H3,(H,15,16)
• InChIKey: VGENDFLHNFJIGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-4-(trifluoromethyl)furo[2,3-b]pyridine-2-carboxylic acid
• IUPAC Traditional name: 6-methyl-4-(trifluoromethyl)furo[2,3-b]pyridine-2-carboxylic acid
• Synonyms: 6-methyl-4-(trifluoromethyl)furo[2,3-b]pyridine-2-carboxylic acid

Database IDs

• MDL Number: MFCD10686772
• PubChem SID: 164312047
• PubChem CID: 25313242

CALCULATED PROPERTIES

• Acid pKa: 3.1105063
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.49200702
• LogD (pH = 7.4): -1.5909587
• Log P: 1.8689616
• Molar Refractivity: 50.3937 cm^3
• Polarizability: 18.679838 Å^3
• Polar Surface Area: 63.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 219 - 221°C
• Hydrophobicity(logP): 2.752

Product Information

• Purity: 95%