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

• ChemBase ID: 261625
• Molecular Formular: C5H2BrN3OS
• Molecular Mass: 232.05788
• Monoisotopic Mass: 230.9101947
• SMILES: n12c(sc(n1)Br)nccc2=O
• Canonical SMILES: Brc1nn2c(s1)nccc2=O
• InChI: InChI=1S/C5H2BrN3OS/c6-4-8-9-3(10)1-2-7-5(9)11-4/h1-2H
• InChIKey: DXQBDFKUPBTBCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD14705569
• PubChem SID: 164317535
• PubChem CID: 47002144

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.928715
• LogD (pH = 7.4): 1.928715
• Log P: 1.928715
• Molar Refractivity: 45.8548 cm^3
• Polarizability: 17.061308 Å^3
• Polar Surface Area: 45.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 199 - 201°C
• Hydrophobicity(logP): -0.68

Product Information

• Purity: 95%