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

• ChemBase ID: 114890
• Molecular Formular: C6H4F3N3O2
• Molecular Mass: 207.1100696
• Monoisotopic Mass: 207.02556104
• SMILES: n1c(C(F)(F)F)ncc(c1N)C(=O)O
• Canonical SMILES: OC(=O)c1cnc(nc1N)C(F)(F)F
• InChI: InChI=1S/C6H4F3N3O2/c7-6(8,9)5-11-1-2(4(13)14)3(10)12-5/h1H,(H,13,14)(H2,10,11,12)
• InChIKey: YRHAWSYFORYSMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-2-(trifluoromethyl)pyrimidine-5-carboxylic acid
• IUPAC Traditional name: 4-amino-2-(trifluoromethyl)pyrimidine-5-carboxylic acid
• Synonyms: 4-Amino-2-trifluoromethyl-pyrimidine-5-carboxylic acid

Database IDs

• CAS Number: 777-43-5
• MDL Number: MFCD08436634
• PubChem SID: 162100252
• PubChem CID: 40815983

CALCULATED PROPERTIES

• Acid pKa: 4.363822
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.5217749
• LogD (pH = 7.4): -1.2426969
• Log P: 1.6871969
• Molar Refractivity: 40.627 cm^3
• Polarizability: 13.753535 Å^3
• Polar Surface Area: 89.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.295

Product Information

• Purity: 95+%