1-(2-chloro-5-methylpyrimidin-4-yl)ethan-1-one

• ChemBase ID: 289837
• Molecular Formular: C7H7ClN2O
• Molecular Mass: 170.59628
• Monoisotopic Mass: 170.02469053
• SMILES: CC(=O)c1nc(Cl)ncc1C
• Canonical SMILES: Clc1ncc(c(n1)C(=O)C)C
• InChI: InChI=1S/C7H7ClN2O/c1-4-3-9-7(8)10-6(4)5(2)11/h3H,1-2H3
• InChIKey: NXAHJYYUFCTRQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-chloro-5-methylpyrimidin-4-yl)ethan-1-one
• IUPAC Traditional name: 1-(2-chloro-5-methylpyrimidin-4-yl)ethanone
• Synonyms: 1-(2-Chloro-5-methylpyrimidin-4-yl)ethanone

Database IDs

• CAS Number: 1416351-95-5
• PubChem SID: 180675368
• PubChem CID: 66570663

CALCULATED PROPERTIES

• Acid pKa: 14.748126
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.415205
• LogD (pH = 7.4): 1.415205
• Log P: 1.415205
• Molar Refractivity: 43.2929 cm^3
• Polarizability: 16.101624 Å^3
• Polar Surface Area: 42.85 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%