3-amino-5-(trifluoromethyl)pyridine-4-carboxylic acid

• ChemBase ID: 803056
• Molecular Formular: C7H5F3N2O2
• Molecular Mass: 206.1220096
• Monoisotopic Mass: 206.03031207
• SMILES: OC(=O)c1c(cncc1C(F)(F)F)N
• Canonical SMILES: OC(=O)c1c(N)cncc1C(F)(F)F
• InChI: InChI=1S/C7H5F3N2O2/c8-7(9,10)3-1-12-2-4(11)5(3)6(13)14/h1-2H,11H2,(H,13,14)
• InChIKey: MQUJOBKUWJVKIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-5-(trifluoromethyl)pyridine-4-carboxylic acid
• IUPAC Traditional name: 3-amino-5-(trifluoromethyl)pyridine-4-carboxylic acid
• Synonyms: 3-AMINO-5-TRIFLUOROMETHYL-ISONICOTINIC ACID

CALCULATED PROPERTIES

• Acid pKa: 4.219891
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.19489165
• LogD (pH = 7.4): -1.9126633
• Log P: 1.1120788
• Molar Refractivity: 41.8314 cm^3
• Polarizability: 14.470991 Å^3
• Polar Surface Area: 76.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%