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

• ChemBase ID: 250202
• Molecular Formular: C7H6ClN3OS
• Molecular Mass: 215.66004
• Monoisotopic Mass: 214.99201051
• SMILES: n12c(sc(n2)CCl)nc(cc1=O)C
• Canonical SMILES: ClCc1nn2c(s1)nc(cc2=O)C
• InChI: InChI=1S/C7H6ClN3OS/c1-4-2-6(12)11-7(9-4)13-5(3-8)10-11/h2H,3H2,1H3
• InChIKey: NZAXHQJYIYHPFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00620664
• PubChem SID: 164306112
• PubChem CID: 385795

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5113521
• LogD (pH = 7.4): 1.5113521
• Log P: 1.5113521
• Molar Refractivity: 53.1152 cm^3
• Polarizability: 19.624805 Å^3
• Polar Surface Area: 45.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 183 - 185°C
• Hydrophobicity(logP): -0.486

Product Information

• Purity: 95%