1-(5-methylpyrimidin-4-yl)ethan-1-one

• ChemBase ID: 289818
• Molecular Formular: C7H8N2O
• Molecular Mass: 136.15122
• Monoisotopic Mass: 136.06366289
• SMILES: CC(=O)c1c(C)cncn1
• Canonical SMILES: CC(=O)c1ncncc1C
• InChI: InChI=1S/C7H8N2O/c1-5-3-8-4-9-7(5)6(2)10/h3-4H,1-2H3
• InChIKey: AUPRPAWYCBJUMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-methylpyrimidin-4-yl)ethan-1-one
• IUPAC Traditional name: 1-(5-methylpyrimidin-4-yl)ethanone
• Synonyms: 1-(5-Methylpyrimidin-4-yl)ethanone

Database IDs

• CAS Number: 932738-65-3
• PubChem SID: 180675349
• PubChem CID: 70700311

CALCULATED PROPERTIES

• Acid pKa: 14.850824
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.5066538
• LogD (pH = 7.4): 0.5066547
• Log P: 0.5066547
• Molar Refractivity: 37.7943 cm^3
• Polarizability: 14.0570135 Å^3
• Polar Surface Area: 42.85 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%