2-methylpyrimidine-5-carbaldehyde

• ChemBase ID: 30889
• Molecular Formular: C6H6N2O
• Molecular Mass: 122.12464
• Monoisotopic Mass: 122.04801282
• SMILES: n1c(ncc(c1)C=O)C
• Canonical SMILES: O=Cc1cnc(nc1)C
• InChI: InChI=1S/C6H6N2O/c1-5-7-2-6(4-9)3-8-5/h2-4H,1H3
• InChIKey: IJBONYUNKRDIFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methylpyrimidine-5-carbaldehyde
• IUPAC Traditional name: 2-methylpyrimidine-5-carbaldehyde
• Synonyms: 2-Methylpyrimidine-5-carbaldehyde; 5-Formyl-2-methylpyrimidine; 2-Methyl-pyrimidine-5-carbaldehyde; 2-Methylpyrimidine-5-carbaldehyde

Database IDs

• CAS Number: 90905-33-2
• MDL Number: MFCD07186434
• PubChem SID: 160994196
• PubChem CID: 3160970

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.26245305
• LogD (pH = 7.4): 0.26248756
• Log P: 0.262488
• Molar Refractivity: 33.9307 cm^3
• Polarizability: 12.218834 Å^3
• Polar Surface Area: 42.85 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: Pale Yellow Solid
• Melting Point: 78-80°C

Safety Information

• Storage Condition: -20°C Freezer
• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%