1-(pyrimidin-2-yl)ethan-1-one

• ChemBase ID: 77832
• Molecular Formular: C6H6N2O
• Molecular Mass: 122.12464
• Monoisotopic Mass: 122.04801282
• SMILES: n1c(nccc1)C(=O)C
• Canonical SMILES: CC(=O)c1ncccn1
• InChI: InChI=1S/C6H6N2O/c1-5(9)6-7-3-2-4-8-6/h2-4H,1H3
• InChIKey: SPZUXKZZYDALEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(pyrimidin-2-yl)ethan-1-one
• IUPAC Traditional name: 1-(pyrimidin-2-yl)ethanone
• Synonyms: 1-(pyrimidin-2-yl)ethanone; 1-(Pyrimidin-2-yl)ethan-1-one; 2-Acetylpyrimidine

Database IDs

• CAS Number: 53342-27-1
• MDL Number: MFCD08361636
• PubChem SID: 162042685
• PubChem CID: 11607909

CALCULATED PROPERTIES

• Acid pKa: 13.805966
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.21251895
• LogD (pH = 7.4): 0.21251962
• Log P: 0.2125198
• Molar Refractivity: 32.786 cm^3
• Polarizability: 12.300436 Å^3
• Polar Surface Area: 42.85 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 52-53°C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 98%