5-amino-2-(trifluoromethyl)pyridine-4-carboxylic acid

• ChemBase ID: 803036
• Molecular Formular: C7H5F3N2O2
• Molecular Mass: 206.1220096
• Monoisotopic Mass: 206.03031207
• SMILES: OC(=O)c1cc(ncc1N)C(F)(F)F
• Canonical SMILES: OC(=O)c1cc(ncc1N)C(F)(F)F
• InChI: InChI=1S/C7H5F3N2O2/c8-7(9,10)5-1-3(6(13)14)4(11)2-12-5/h1-2H,11H2,(H,13,14)
• InChIKey: UTORUAWKVSIHOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-2-(trifluoromethyl)pyridine-4-carboxylic acid
• IUPAC Traditional name: 5-amino-2-(trifluoromethyl)pyridine-4-carboxylic acid
• Synonyms: 5-AMINO-2-TRIFLUOROMETHYL-ISONICOTINIC ACID

Database IDs

• CAS Number: 944900-27-0

CALCULATED PROPERTIES

• Acid pKa: 4.3100543
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.282778
• LogD (pH = 7.4): -1.4577305
• Log P: 1.4979291
• Molar Refractivity: 41.4594 cm^3
• Polarizability: 14.472953 Å^3
• Polar Surface Area: 76.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%