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

• ChemBase ID: 261626
• Molecular Formular: C11H6BrN3OS
• Molecular Mass: 308.15384
• Monoisotopic Mass: 306.94149483
• SMILES: n12c(sc(n2)Br)nc(cc1=O)c1ccccc1
• Canonical SMILES: Brc1nn2c(s1)nc(cc2=O)c1ccccc1
• InChI: InChI=1S/C11H6BrN3OS/c12-10-14-15-9(16)6-8(13-11(15)17-10)7-4-2-1-3-5-7/h1-6H
• InChIKey: QHWNMYGNCBEGCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13195829
• PubChem SID: 164317536
• PubChem CID: 45791849

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.2266195
• LogD (pH = 7.4): 3.2266195
• Log P: 3.2266195
• Molar Refractivity: 71.5379 cm^3
• Polarizability: 26.468357 Å^3
• Polar Surface Area: 45.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 213 - 215°C
• Hydrophobicity(logP): 1.418

Product Information

• Purity: 95%