7-(chloromethyl)-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

• ChemBase ID: 124525
• Molecular Formular: C6H4ClN3OS
• Molecular Mass: 201.63346
• Monoisotopic Mass: 200.97636044
• SMILES: n12c(nc(cc1=O)CCl)scn2
• Canonical SMILES: ClCc1cc(=O)n2c(n1)scn2
• InChI: InChI=1S/C6H4ClN3OS/c7-2-4-1-5(11)10-6(9-4)12-3-8-10/h1,3H,2H2
• InChIKey: ZWFLCUVUUVPDLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(chloromethyl)-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
• IUPAC Traditional name: 7-(chloromethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
• Synonyms: 7-(chloromethyl)-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

Database IDs

• CAS Number: 87572-02-9
• MDL Number: MFCD07339554
• PubChem SID: 162218878
• PubChem CID: 7130787

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2329915
• LogD (pH = 7.4): 1.2329915
• Log P: 1.2329915
• Molar Refractivity: 48.4662 cm^3
• Polarizability: 17.804264 Å^3
• Polar Surface Area: 45.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 184 - 186°C
• Hydrophobicity(logP): -0.985

Product Information

• Purity: 95%