6-(chloromethyl)-2-(methylsulfanyl)-3,4-dihydropyrimidin-4-one

• ChemBase ID: 244956
• Molecular Formular: C6H7ClN2OS
• Molecular Mass: 190.65058
• Monoisotopic Mass: 189.99676153
• SMILES: [nH]1c(nc(cc1=O)CCl)SC
• Canonical SMILES: CSc1nc(CCl)cc(=O)[nH]1
• InChI: InChI=1S/C6H7ClN2OS/c1-11-6-8-4(3-7)2-5(10)9-6/h2H,3H2,1H3,(H,8,9,10)
• InChIKey: XJZYFWNWTOAHTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(chloromethyl)-2-(methylsulfanyl)-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 6-(chloromethyl)-2-(methylsulfanyl)-3H-pyrimidin-4-one
• Synonyms: 6-(chloromethyl)-2-(methylthio)pyrimidin-4(3H)-one

Database IDs

• CAS Number: 89639-37-2
• MDL Number: MFCD06382874
• PubChem SID: 164300866
• PubChem CID: 2474343

CALCULATED PROPERTIES

• Acid pKa: 10.76987
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3745891
• LogD (pH = 7.4): 1.3744272
• Log P: 1.3745912
• Molar Refractivity: 47.6828 cm^3
• Polarizability: 17.735134 Å^3
• Polar Surface Area: 41.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 176 - 178°C
• Hydrophobicity(logP): 0.447

Product Information

• Purity: 95%