2-bromoimidazo[2,1-b][1,3,4]thiadiazole

• ChemBase ID: 67912
• Molecular Formular: C4H2BrN3S
• Molecular Mass: 204.04778
• Monoisotopic Mass: 202.91528008
• SMILES: s1c2n(nc1Br)ccn2
• Canonical SMILES: Brc1nn2c(s1)ncc2
• InChI: InChI=1S/C4H2BrN3S/c5-3-7-8-2-1-6-4(8)9-3/h1-2H
• InChIKey: JFHCFWOCRFEOAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromoimidazo[2,1-b][1,3,4]thiadiazole
• IUPAC Traditional name: 2-bromoimidazo[2,1-b][1,3,4]thiadiazole
• Synonyms: 2-Bromoimidazo[2,1-b][1,3,4]thiadiazole

Database IDs

• CAS Number: 1137142-58-5
• MDL Number: MFCD12114490
• PubChem SID: 162033647
• PubChem CID: 43667923

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.086465
• LogD (pH = 7.4): 2.0880795
• Log P: 2.0881
• Molar Refractivity: 59.2339 cm^3
• Polarizability: 14.353855 Å^3
• Polar Surface Area: 30.19 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%