2-bromo-6-phenylimidazo[2,1-b][1,3,4]thiadiazole

• ChemBase ID: 253283
• Molecular Formular: C10H6BrN3S
• Molecular Mass: 280.14374
• Monoisotopic Mass: 278.94658021
• SMILES: c12n(nc(s1)Br)cc(n2)c1ccccc1
• Canonical SMILES: Brc1sc2n(n1)cc(n2)c1ccccc1
• InChI: InChI=1S/C10H6BrN3S/c11-9-13-14-6-8(12-10(14)15-9)7-4-2-1-3-5-7/h1-6H
• InChIKey: MGNLPDIGVOLSBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-6-phenylimidazo[2,1-b][1,3,4]thiadiazole
• IUPAC Traditional name: 2-bromo-6-phenylimidazo[2,1-b][1,3,4]thiadiazole
• Synonyms: 2-bromo-6-phenylimidazo[2,1-b][1,3,4]thiadiazole

Database IDs

• MDL Number: MFCD01929518
• PubChem SID: 164309193
• PubChem CID: 1497261

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.1714334
• LogD (pH = 7.4): 4.171598
• Log P: 4.1716
• Molar Refractivity: 83.9981 cm^3
• Polarizability: 24.920202 Å^3
• Polar Surface Area: 30.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 186 - 188°C
• Hydrophobicity(logP): 3.688

Product Information

• Purity: 95%