5-methylpyrimidine-2-carbaldehyde

• ChemBase ID: 803765
• Molecular Formular: C6H6N2O
• Molecular Mass: 122.12464
• Monoisotopic Mass: 122.04801282
• SMILES: c1(cnc(nc1)C=O)C
• Canonical SMILES: O=Cc1ncc(cn1)C
• InChI: InChI=1S/C6H6N2O/c1-5-2-7-6(4-9)8-3-5/h2-4H,1H3
• InChIKey: OBPDHHJZPOGJPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methylpyrimidine-2-carbaldehyde
• IUPAC Traditional name: 5-methylpyrimidine-2-carbaldehyde
• Synonyms: 2-PYRIMIDINECARBOXALDEHYDE, 5-METHYL-

Database IDs

• CAS Number: 90905-62-7

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3360046
• LogD (pH = 7.4): 1.3360082
• Log P: 1.3360082
• Molar Refractivity: 33.9952 cm^3
• Polarizability: 12.22731 Å^3
• Polar Surface Area: 42.85 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%