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

• ChemBase ID: 26982
• Molecular Formular: C13H9ClN2OS
• Molecular Mass: 276.74136
• Monoisotopic Mass: 276.0124116
• SMILES: n12c(nc(cc1=O)CCl)scc2c1ccccc1
• Canonical SMILES: ClCc1cc(=O)n2c(n1)scc2c1ccccc1
• InChI: InChI=1S/C13H9ClN2OS/c14-7-10-6-12(17)16-11(8-18-13(16)15-10)9-4-2-1-3-5-9/h1-6,8H,7H2
• InChIKey: HWABSWUKDMJGDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 85811-56-9
• MDL Number: MFCD02059663
• PubChem SID: 160990289
• PubChem CID: 2363746

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6948729
• LogD (pH = 7.4): 2.6948729
• Log P: 2.6948729
• Molar Refractivity: 75.9122 cm^3
• Polarizability: 28.201042 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.136

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%