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

• ChemBase ID: 26979
• Molecular Formular: C8H7ClN2OS
• Molecular Mass: 214.67198
• Monoisotopic Mass: 213.99676153
• SMILES: n12c(nc(cc1=O)CCl)sc(c2)C
• Canonical SMILES: ClCc1cc(=O)n2c(n1)sc(c2)C
• InChI: InChI=1S/C8H7ClN2OS/c1-5-4-11-7(12)2-6(3-9)10-8(11)13-5/h2,4H,3H2,1H3
• InChIKey: FNZCXIFIXPCDQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 943656-55-1
• MDL Number: MFCD09971918
• PubChem SID: 160990286
• PubChem CID: 17604716

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6757461
• LogD (pH = 7.4): 1.6757461
• Log P: 1.6757461
• Molar Refractivity: 55.9548 cm^3
• Polarizability: 20.429987 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.872

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%