4-methyl-2-phenylpyrimidine-5-carbaldehyde

• ChemBase ID: 80706
• Molecular Formular: C12H10N2O
• Molecular Mass: 198.2206
• Monoisotopic Mass: 198.07931295
• SMILES: n1c(c(cnc1c1ccccc1)C=O)C
• Canonical SMILES: O=Cc1cnc(nc1C)c1ccccc1
• InChI: InChI=1S/C12H10N2O/c1-9-11(8-15)7-13-12(14-9)10-5-3-2-4-6-10/h2-8H,1H3
• InChIKey: RRWWVHHCAGDAIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-2-phenylpyrimidine-5-carbaldehyde
• IUPAC Traditional name: 4-methyl-2-phenylpyrimidine-5-carbaldehyde
• Synonyms: 5-Formyl-4-methyl-2-phenylpyrimidine; 4-Methyl-2-phenylpyrimidine-5-carboxaldehyde; 4-methyl-2-phenyl-5-pyrimidinecarbaldehyde

Database IDs

• CAS Number: 342405-36-1
• MDL Number: MFCD02681958
• PubChem SID: 162067826
• PubChem CID: 2776511

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.3064888
• LogD (pH = 7.4): 2.3065546
• Log P: 2.3065555
• Molar Refractivity: 69.3089 cm^3
• Polarizability: 22.485172 Å^3
• Polar Surface Area: 42.85 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant/Store under Argon

Product Information

• Purity: 95%