7-(chloromethyl)-2,3-dimethyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-5-one

• ChemBase ID: 26981
• Molecular Formular: C9H9ClN2OS
• Molecular Mass: 228.69856
• Monoisotopic Mass: 228.0124116
• SMILES: n12c(sc(c2C)C)nc(cc1=O)CCl
• Canonical SMILES: ClCc1cc(=O)n2c(n1)sc(c2C)C
• InChI: InChI=1S/C9H9ClN2OS/c1-5-6(2)14-9-11-7(4-10)3-8(13)12(5)9/h3H,4H2,1-2H3
• InChIKey: HLZAYTBCQHKUMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(chloromethyl)-2,3-dimethyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-5-one
• IUPAC Traditional name: 7-(chloromethyl)-2,3-dimethyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
• Synonyms: 7-(Chloromethyl)-2,3-dimethyl-5H-[1,3]thiazolo-[3,2-a]pyrimidin-5-one

Database IDs

• MDL Number: MFCD09971919
• PubChem SID: 160990288
• PubChem CID: 13500406

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8778187
• LogD (pH = 7.4): 1.8778188
• Log P: 1.8778188
• Molar Refractivity: 61.7739 cm^3
• Polarizability: 22.25922 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false