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

• ChemBase ID: 26953
• Molecular Formular: C7H5ClN2OS
• Molecular Mass: 200.6454
• Monoisotopic Mass: 199.98111147
• SMILES: n12c(nc(cc1=O)CCl)scc2
• Canonical SMILES: ClCc1cc(=O)n2c(n1)scc2
• InChI: InChI=1S/C7H5ClN2OS/c8-4-5-3-6(11)10-1-2-12-7(10)9-5/h1-3H,4H2
• InChIKey: WANAHALOOUKFKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 62773-09-5
• MDL Number: MFCD03423392
• PubChem SID: 160990260
• PubChem CID: 2063597

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.3969684
• LogD (pH = 7.4): 1.3969684
• Log P: 1.3969684
• Molar Refractivity: 50.2291 cm^3
• Polarizability: 18.602932 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 136 - 138°C
• Partition Coefficient: 0.209
• Hydrophobicity(logP): 0.038

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%