1-(pyrimidin-4-yl)ethan-1-one

• ChemBase ID: 288046
• Molecular Formular: C6H6N2O
• Molecular Mass: 122.12464
• Monoisotopic Mass: 122.04801282
• SMILES: CC(=O)c1ncncc1
• Canonical SMILES: CC(=O)c1ccncn1
• InChI: InChI=1S/C6H6N2O/c1-5(9)6-2-3-7-4-8-6/h2-4H,1H3
• InChIKey: UZKADDSUUBRMKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(pyrimidin-4-yl)ethan-1-one
• IUPAC Traditional name: 1-(pyrimidin-4-yl)ethanone
• Synonyms: 1-(Pyrimidin-4-yl)ethanone; 1-PYRIMIDIN-4-YL-ETHANONE

Database IDs

• CAS Number: 39870-05-8
• PubChem SID: 180673577
• PubChem CID: 538060

CALCULATED PROPERTIES

• Acid pKa: 14.7018585
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.0067677815
• LogD (pH = 7.4): -0.006766735
• Log P: -0.0067666997
• Molar Refractivity: 32.7531 cm^3
• Polarizability: 12.296113 Å^3
• Polar Surface Area: 42.85 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%