4-(difluoromethyl)-6-hydroxypyrimidine-5-carbonitrile

• ChemBase ID: 804312
• Molecular Formular: C6H3F2N3O
• Molecular Mass: 171.1043264
• Monoisotopic Mass: 171.02441817
• SMILES: c1(c(ncnc1C(F)F)O)C#N
• Canonical SMILES: N#Cc1c(O)ncnc1C(F)F
• InChI: InChI=1S/C6H3F2N3O/c7-5(8)4-3(1-9)6(12)11-2-10-4/h2,5H,(H,10,11,12)
• InChIKey: PXWWQSCWVTXNEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(difluoromethyl)-6-hydroxypyrimidine-5-carbonitrile
• IUPAC Traditional name: 4-(difluoromethyl)-6-hydroxypyrimidine-5-carbonitrile
• Synonyms: 5-CYANO-6-DIFLUOROMETHYL-4-HYDROXYPYRIMIDINE

Database IDs

• CAS Number: 425395-57-9

CALCULATED PROPERTIES

• Acid pKa: 10.400419
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7427626
• LogD (pH = 7.4): 0.74234146
• Log P: 0.742768
• Molar Refractivity: 35.4686 cm^3
• Polarizability: 12.617984 Å^3
• Polar Surface Area: 69.8 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%