ethyl 4-amino-6-(trifluoromethyl)pyridine-3-carboxylate

• ChemBase ID: 814034
• Molecular Formular: C9H9F3N2O2
• Molecular Mass: 234.1751696
• Monoisotopic Mass: 234.0616122
• SMILES: O(C(=O)c1c(cc(nc1)C(F)(F)F)N)CC
• Canonical SMILES: CCOC(=O)c1cnc(cc1N)C(F)(F)F
• InChI: InChI=1S/C9H9F3N2O2/c1-2-16-8(15)5-4-14-7(3-6(5)13)9(10,11)12/h3-4H,2H2,1H3,(H2,13,14)
• InChIKey: GWQINSYCECUFIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-amino-6-(trifluoromethyl)pyridine-3-carboxylate
• IUPAC Traditional name: ethyl 4-amino-6-(trifluoromethyl)pyridine-3-carboxylate
• Synonyms: ethyl 4-amino-6-(trifluoromethyl)nicotinate

Database IDs

• CAS Number: 1196153-76-0

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1950862
• LogD (pH = 7.4): 2.2005608
• Log P: 2.2006311
• Molar Refractivity: 50.9771 cm^3
• Polarizability: 18.220066 Å^3
• Polar Surface Area: 65.21 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%