1-phenyl-2-(pyrimidin-4-yl)ethan-1-one

• ChemBase ID: 12231
• Molecular Formular: C12H10N2O
• Molecular Mass: 198.2206
• Monoisotopic Mass: 198.07931295
• SMILES: C(=O)(Cc1ncncc1)c1ccccc1
• Canonical SMILES: O=C(c1ccccc1)Cc1ccncn1
• InChI: InChI=1S/C12H10N2O/c15-12(10-4-2-1-3-5-10)8-11-6-7-13-9-14-11/h1-7,9H,8H2
• InChIKey: BJDUPABHTHYHEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-phenyl-2-(pyrimidin-4-yl)ethan-1-one
• IUPAC Traditional name: 1-phenyl-2-(pyrimidin-4-yl)ethanone
• Synonyms: 1-Phenyl-2-pyrimidin-4-ylethanone; 4-(Phenylcarbonylmethyl)pyrimidine; 1-Phenyl-2-(4-pyrimidinyl)ethanone

Database IDs

• CAS Number: 36912-83-1
• MDL Number: MFCD00559708
• PubChem SID: 160975538
• PubChem CID: 2761010

CALCULATED PROPERTIES

• Acid pKa: 11.297292
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8275467
• LogD (pH = 7.4): 1.8275176
• Log P: 1.8275731
• Molar Refractivity: 57.475 cm^3
• Polarizability: 21.864862 Å^3
• Polar Surface Area: 42.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false