4-(dimethylamino)-6-(trifluoromethyl)pyridine-2-carboxylic acid

• ChemBase ID: 814112
• Molecular Formular: C9H9F3N2O2
• Molecular Mass: 234.1751696
• Monoisotopic Mass: 234.0616122
• SMILES: OC(=O)c1cc(cc(n1)C(F)(F)F)N(C)C
• Canonical SMILES: CN(c1cc(nc(c1)C(F)(F)F)C(=O)O)C
• InChI: InChI=1S/C9H9F3N2O2/c1-14(2)5-3-6(8(15)16)13-7(4-5)9(10,11)12/h3-4H,1-2H3,(H,15,16)
• InChIKey: CHCCCHXIYXVGRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(dimethylamino)-6-(trifluoromethyl)pyridine-2-carboxylic acid
• IUPAC Traditional name: 4-(dimethylamino)-6-(trifluoromethyl)pyridine-2-carboxylic acid
• Synonyms: 4-(dimethylamino)-6-(trifluoromethyl)picolinic acid

Database IDs

• CAS Number: 1196153-75-9

CALCULATED PROPERTIES

• Acid pKa: 1.6210113
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7050547
• LogD (pH = 7.4): -0.74483496
• Log P: 0.9564798
• Molar Refractivity: 50.8156 cm^3
• Polarizability: 18.005972 Å^3
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%