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

• ChemBase ID: 261627
• Molecular Formular: C7H6BrN3OS
• Molecular Mass: 260.11104
• Monoisotopic Mass: 258.94149483
• SMILES: n12c(sc(n1)Br)nc(cc2=O)CC
• Canonical SMILES: CCc1cc(=O)n2c(n1)sc(n2)Br
• InChI: InChI=1S/C7H6BrN3OS/c1-2-4-3-5(12)11-7(9-4)13-6(8)10-11/h3H,2H2,1H3
• InChIKey: YUWKSPYNEOVDQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13195830
• PubChem SID: 164317537
• PubChem CID: 45791850

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.65331
• LogD (pH = 7.4): 2.65331
• Log P: 2.65331
• Molar Refractivity: 56.1979 cm^3
• Polarizability: 20.64156 Å^3
• Polar Surface Area: 45.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 122 - 124°C
• Hydrophobicity(logP): 0.348

Product Information

• Purity: 95%