6-chloro-3-methyl-3,4-dihydropyrimidin-4-one

• ChemBase ID: 70307
• Molecular Formular: C5H5ClN2O
• Molecular Mass: 144.559
• Monoisotopic Mass: 144.00904047
• SMILES: c1n(c(=O)cc(n1)Cl)C
• Canonical SMILES: Clc1ncn(c(=O)c1)C
• InChI: InChI=1S/C5H5ClN2O/c1-8-3-7-4(6)2-5(8)9/h2-3H,1H3
• InChIKey: IRYLYRQCDCQZHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-3-methyl-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 6-chloro-3-methylpyrimidin-4-one
• Synonyms: 6-Chloro-3-methylpyrimidin-4(3H)-one

Database IDs

• CAS Number: 101079-62-3
• MDL Number: MFCD00955650
• PubChem SID: 162036030
• PubChem CID: 4366471

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.33520457
• LogD (pH = 7.4): 0.33520463
• Log P: 0.33520463
• Molar Refractivity: 44.6061 cm^3
• Polarizability: 12.849973 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%