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

• ChemBase ID: 26980
• Molecular Formular: C8H7ClN2OS
• Molecular Mass: 214.67198
• Monoisotopic Mass: 213.99676153
• SMILES: c12n(c(=O)cc(n1)CCl)c(cs2)C
• Canonical SMILES: ClCc1cc(=O)n2c(n1)scc2C
• InChI: InChI=1S/C8H7ClN2OS/c1-5-4-13-8-10-6(3-9)2-7(12)11(5)8/h2,4H,3H2,1H3
• InChIKey: CTOHNLKENNHCNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 100003-81-4
• MDL Number: MFCD06655025
• PubChem SID: 160990287
• PubChem CID: 4354134

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5990411
• LogD (pH = 7.4): 1.5990411
• Log P: 1.5990411
• Molar Refractivity: 56.0482 cm^3
• Polarizability: 20.42928 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 101 - 103°C
• Partition Coefficient: 0.872
• Hydrophobicity(logP): 0.537

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%