4-formylpyrimidine-2-carbonitrile

• ChemBase ID: 800557
• Molecular Formular: C6H3N3O
• Molecular Mass: 133.10752
• Monoisotopic Mass: 133.02761173
• SMILES: c1c(nc(nc1)C#N)C=O
• Canonical SMILES: O=Cc1ccnc(n1)C#N
• InChI: InChI=1S/C6H3N3O/c7-3-6-8-2-1-5(4-10)9-6/h1-2,4H
• InChIKey: AIDBODRILYHJIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-formylpyrimidine-2-carbonitrile
• IUPAC Traditional name: 4-formylpyrimidine-2-carbonitrile
• Synonyms: 2-PYRIMIDINECARBONITRILE, 4-FORMYL-

Database IDs

• CAS Number: 145276-04-6

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.0769275
• LogD (pH = 7.4): 1.0769275
• Log P: 1.0769275
• Molar Refractivity: 34.3036 cm^3
• Polarizability: 12.338505 Å^3
• Polar Surface Area: 66.64 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%