2-(3-methylphenyl)pyrimidine-5-carbaldehyde

• ChemBase ID: 62584
• Molecular Formular: C12H10N2O
• Molecular Mass: 198.2206
• Monoisotopic Mass: 198.07931295
• SMILES: c1(ncc(cn1)C=O)c1cc(ccc1)C
• Canonical SMILES: O=Cc1cnc(nc1)c1cccc(c1)C
• InChI: InChI=1S/C12H10N2O/c1-9-3-2-4-11(5-9)12-13-6-10(8-15)7-14-12/h2-8H,1H3
• InChIKey: CMYMYMDKEWWXKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-methylphenyl)pyrimidine-5-carbaldehyde
• IUPAC Traditional name: 2-(3-methylphenyl)pyrimidine-5-carbaldehyde
• Synonyms: 2-m-Tolyl-pyrimidine-5-carbaldehyde; 2-(3-methylphenyl)pyrimidine-5-carbaldehyde

Database IDs

• MDL Number: MFCD08059844
• PubChem SID: 162028323
• PubChem CID: 17606304

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.6056294
• LogD (pH = 7.4): 2.6056345
• Log P: 2.6056345
• Molar Refractivity: 69.7586 cm^3
• Polarizability: 22.485802 Å^3
• Polar Surface Area: 42.85 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false