1-(6-methylpyrimidin-4-yl)ethan-1-one

• ChemBase ID: 287216
• Molecular Formular: C7H8N2O
• Molecular Mass: 136.15122
• Monoisotopic Mass: 136.06366289
• SMILES: CC(=O)c1ncnc(C)c1
• Canonical SMILES: Cc1ncnc(c1)C(=O)C
• InChI: InChI=1S/C7H8N2O/c1-5-3-7(6(2)10)9-4-8-5/h3-4H,1-2H3
• InChIKey: HGCKALAOPJUYBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(6-methylpyrimidin-4-yl)ethan-1-one
• IUPAC Traditional name: 1-(6-methylpyrimidin-4-yl)ethanone
• Synonyms: 1-(6-Methylpyrimidin-4-yl)ethanone

Database IDs

• CAS Number: 67073-96-5; 67073-96
• PubChem SID: 180672747
• PubChem CID: 10441757

CALCULATED PROPERTIES

• Acid pKa: 14.7514
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.12459747
• LogD (pH = 7.4): 0.124603376
• Log P: 0.12460347
• Molar Refractivity: 37.3446 cm^3
• Polarizability: 14.054684 Å^3
• Polar Surface Area: 42.85 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%