2-methylpyrimidine-4-carbaldehyde

• ChemBase ID: 66707
• Molecular Formular: C6H6N2O
• Molecular Mass: 122.12464
• Monoisotopic Mass: 122.04801282
• SMILES: c1(nc(ccn1)C=O)C
• Canonical SMILES: O=Cc1ccnc(n1)C
• InChI: InChI=1S/C6H6N2O/c1-5-7-3-2-6(4-9)8-5/h2-4H,1H3
• InChIKey: BXHGNAADUUXBKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methylpyrimidine-4-carbaldehyde
• IUPAC Traditional name: 2-methylpyrimidine-4-carbaldehyde
• Synonyms: 2-Methylpyrimidine-4-carbaldehyde

Database IDs

• CAS Number: 1004-17-7
• MDL Number: MFCD09832936
• PubChem SID: 162032443
• PubChem CID: 22062945

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.0369083
• LogD (pH = 7.4): 1.0369289
• Log P: 1.0369291
• Molar Refractivity: 33.5455 cm^3
• Polarizability: 12.222991 Å^3
• Polar Surface Area: 42.85 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%