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

• ChemBase ID: 255832
• Molecular Formular: C5H4BrN3S
• Molecular Mass: 218.07436
• Monoisotopic Mass: 216.93093014
• SMILES: c12n(nc(s1)Br)cc(n2)C
• Canonical SMILES: Cc1cn2c(n1)sc(n2)Br
• InChI: InChI=1S/C5H4BrN3S/c1-3-2-9-5(7-3)10-4(6)8-9/h2H,1H3
• InChIKey: FPEOMUHJNJUHPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-6-methylimidazo[2,1-b][1,3,4]thiadiazole
• IUPAC Traditional name: 2-bromo-6-methylimidazo[2,1-b][1,3,4]thiadiazole
• Synonyms: 2-bromo-5-methylimidazo[2,1-b][1,3,4]thiadiazole

Database IDs

• MDL Number: MFCD09040616
• PubChem SID: 164311742
• PubChem CID: 15357578

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2574165
• LogD (pH = 7.4): 2.258684
• Log P: 2.2587
• Molar Refractivity: 63.8254 cm^3
• Polarizability: 16.06452 Å^3
• Polar Surface Area: 30.19 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 120 - 122°C
• Hydrophobicity(logP): 2.089

Product Information

• Purity: 95%