1-(pyrimidin-5-yl)ethan-1-one

• ChemBase ID: 68469
• Molecular Formular: C6H6N2O
• Molecular Mass: 122.12464
• Monoisotopic Mass: 122.04801282
• SMILES: C(=O)(C)c1cncnc1
• Canonical SMILES: CC(=O)c1cncnc1
• InChI: InChI=1S/C6H6N2O/c1-5(9)6-2-7-4-8-3-6/h2-4H,1H3
• InChIKey: COTYNDRSENVEFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(pyrimidin-5-yl)ethan-1-one
• IUPAC Traditional name: 1-(pyrimidin-5-yl)ethanone
• Synonyms: 1-(Pyrimidin-5-yl)ethan-1-one; 1-Oxo-1-(pyrimidin-5-yl)ethane; 5-Acetylpyrimidine; 1-(5-Pyrimidinyl)ethanone; 1-(pyrimidin-5-yl)ethan-1-one; 1-(5-Pyrimidinyl)ethanone; Methyl 5-Pyrimidinyl Ketone; 1-Pyrimidin-5-ylethanone

Database IDs

• CAS Number: 10325-70-9
• MDL Number: MFCD09038477
• PubChem SID: 162034200
• PubChem CID: 572308

CALCULATED PROPERTIES

• Acid pKa: 15.008718
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.3926197
• LogD (pH = 7.4): -0.39261708
• Log P: -0.39261702
• Molar Refractivity: 33.1251 cm^3
• Polarizability: 12.292118 Å^3
• Polar Surface Area: 42.85 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 63 - 65°C; 87-88°C
• Boiling Point: 70°C/2mm
• Hydrophobicity(logP): -0.475

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 98%

DETAILS

Toronto Research Chemicals - A164270

A substituted pyrimidine used in the study for prediction of relative potency of ketone protease inhibitors using molecular orbital theory.

REFERENCES

• Chan, A. W. E., et al.: Bioorg. Med. Chem., 4, 1673 (1996)