2-(pyridin-2-yl)-4-(trifluoromethyl)pyrimidine-5-carboxylic acid

• ChemBase ID: 42197
• Molecular Formular: C11H6F3N3O2
• Molecular Mass: 269.1794496
• Monoisotopic Mass: 269.04121111
• SMILES: c1cnc(cc1)c1ncc(c(n1)C(F)(F)F)C(=O)O
• Canonical SMILES: OC(=O)c1cnc(nc1C(F)(F)F)c1ccccn1
• InChI: InChI=1S/C11H6F3N3O2/c12-11(13,14)8-6(10(18)19)5-16-9(17-8)7-3-1-2-4-15-7/h1-5H,(H,18,19)
• InChIKey: YUBDBOSNEOIDLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pyridin-2-yl)-4-(trifluoromethyl)pyrimidine-5-carboxylic acid
• IUPAC Traditional name: 2-(pyridin-2-yl)-4-(trifluoromethyl)pyrimidine-5-carboxylic acid
• Synonyms: 2-(Pyridin-2-yl)-4-(trifluoromethyl)-5-pyrimidinecarboxylic acid; 2-(2-Pyridinyl)-4-(trifluoromethyl)-5-pyrimidinecarboxylic acid

Database IDs

• CAS Number: 874816-10-1
• MDL Number: MFCD06200983
• PubChem SID: 162046960
• PubChem CID: 2783213

CALCULATED PROPERTIES

• Acid pKa: 3.695221
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.5824383
• LogD (pH = 7.4): -0.95515114
• Log P: 2.3889482
• Molar Refractivity: 68.4624 cm^3
• Polarizability: 21.57574 Å^3
• Polar Surface Area: 75.97 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 224 - 226 °C; 224-226°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: > 95%; >95%