2-bromo-7-propyl-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

• ChemBase ID: 261628
• Molecular Formular: C8H8BrN3OS
• Molecular Mass: 274.13762
• Monoisotopic Mass: 272.95714489
• SMILES: n12c(sc(n1)Br)nc(cc2=O)CCC
• Canonical SMILES: CCCc1cc(=O)n2c(n1)sc(n2)Br
• InChI: InChI=1S/C8H8BrN3OS/c1-2-3-5-4-6(13)12-8(10-5)14-7(9)11-12/h4H,2-3H2,1H3
• InChIKey: MVBFZOPCIOGIRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-7-propyl-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
• IUPAC Traditional name: 2-bromo-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
• Synonyms: 2-bromo-5-propyl-7H-pyrimido[2,1-b][1,3,4]thiadiazol-7-one

Database IDs

• MDL Number: MFCD13195831
• PubChem SID: 164317538
• PubChem CID: 45791851

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.0978787
• LogD (pH = 7.4): 3.0978787
• Log P: 3.0978787
• Molar Refractivity: 60.7989 cm^3
• Polarizability: 22.4417 Å^3
• Polar Surface Area: 45.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 75 - 77°C
• Hydrophobicity(logP): 0.877

Product Information

• Purity: 95%