5-chloro-2-methyl-4,5-dihydropyrimidin-4-one

• ChemBase ID: 289345
• Molecular Formular: C5H5ClN2O
• Molecular Mass: 144.559
• Monoisotopic Mass: 144.00904047
• SMILES: CC1=NC(=O)C(Cl)C=N1
• Canonical SMILES: CC1=NC(=O)C(C=N1)Cl
• InChI: InChI=1S/C5H5ClN2O/c1-3-7-2-4(6)5(9)8-3/h2,4H,1H3
• InChIKey: NWCUKANSCDKEPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2-methyl-4,5-dihydropyrimidin-4-one
• IUPAC Traditional name: 5-chloro-2-methyl-5H-pyrimidin-4-one
• Synonyms: 5-Chloro-2-methylpyrimidin-4(3H)-one

Database IDs

• CAS Number: 26732-04-7
• PubChem SID: 180674876
• PubChem CID: 73994929

CALCULATED PROPERTIES

• Acid pKa: 5.991685
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.5835592
• LogD (pH = 7.4): -1.8776127
• Log P: -0.46232143
• Molar Refractivity: 32.8539 cm^3
• Polarizability: 12.679683 Å^3
• Polar Surface Area: 41.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%