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

• ChemBase ID: 59704
• Molecular Formular: C7H6ClN3OS
• Molecular Mass: 215.66004
• Monoisotopic Mass: 214.99201051
• SMILES: n12c(sc(n2)C)nc(cc1=O)CCl
• Canonical SMILES: ClCc1cc(=O)n2c(n1)sc(n2)C
• InChI: InChI=1S/C7H6ClN3OS/c1-4-10-11-6(12)2-5(3-8)9-7(11)13-4/h2H,3H2,1H3
• InChIKey: VWZAWQBMXFFSRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06660510
• PubChem SID: 162064467
• PubChem CID: 4868354

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2816901
• LogD (pH = 7.4): 1.2816901
• Log P: 1.2816901
• Molar Refractivity: 52.9567 cm^3
• Polarizability: 19.623255 Å^3
• Polar Surface Area: 45.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 210 - 212°C
• Hydrophobicity(logP): -0.486

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%