4-methoxy-2-(methylsulfanyl)-6-(trifluoromethyl)pyrimidine-5-carboxylic acid

• ChemBase ID: 44044
• Molecular Formular: C8H7F3N2O3S
• Molecular Mass: 268.2129896
• Monoisotopic Mass: 268.01294775
• SMILES: c1(c(C(F)(F)F)nc(nc1OC)SC)C(=O)O
• Canonical SMILES: CSc1nc(OC)c(c(n1)C(F)(F)F)C(=O)O
• InChI: InChI=1S/C8H7F3N2O3S/c1-16-5-3(6(14)15)4(8(9,10)11)12-7(13-5)17-2/h1-2H3,(H,14,15)
• InChIKey: VCTUUTHJXNTUKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-2-(methylsulfanyl)-6-(trifluoromethyl)pyrimidine-5-carboxylic acid
• IUPAC Traditional name: 4-methoxy-2-(methylsulfanyl)-6-(trifluoromethyl)pyrimidine-5-carboxylic acid
• Synonyms: 4-Methoxy-2-(methylsulfanyl)-6-(trifluoromethyl)-5-pyrimidinecarboxylic acid

Database IDs

• MDL Number: MFCD12827810
• PubChem SID: 162048807
• PubChem CID: 45588336

CALCULATED PROPERTIES

• Acid pKa: 4.418873
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.6006088
• LogD (pH = 7.4): -0.15857683
• Log P: 2.7148066
• Molar Refractivity: 55.0618 cm^3
• Polarizability: 19.901949 Å^3
• Polar Surface Area: 72.31 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 158 - 159 °C; 158-159°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%