1-(2-chloropyrimidin-5-yl)ethan-1-one

• ChemBase ID: 803779
• Molecular Formular: C6H5ClN2O
• Molecular Mass: 156.5697
• Monoisotopic Mass: 156.00904047
• SMILES: C(=O)(C)c1cnc(nc1)Cl
• Canonical SMILES: CC(=O)c1cnc(nc1)Cl
• InChI: InChI=1S/C6H5ClN2O/c1-4(10)5-2-8-6(7)9-3-5/h2-3H,1H3
• InChIKey: LISVHIVILJZRDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-chloropyrimidin-5-yl)ethan-1-one
• IUPAC Traditional name: 1-(2-chloropyrimidin-5-yl)ethanone
• Synonyms: 1-(2-CHLOROPYRIMIDIN-5-YL)ETHANONE

Database IDs

• CAS Number: 110100-00-0

CALCULATED PROPERTIES

• Acid pKa: 15.109778
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.51593333
• LogD (pH = 7.4): 0.51593333
• Log P: 0.51593333
• Molar Refractivity: 38.6237 cm^3
• Polarizability: 14.350414 Å^3
• Polar Surface Area: 42.85 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%