2-bromoimidazo[2,1-b][1,3,4]thiadiazole-6-carboxylic acid

• ChemBase ID: 68331
• Molecular Formular: C5H2BrN3O2S
• Molecular Mass: 248.05728
• Monoisotopic Mass: 246.90510932
• SMILES: s1c2n(nc1Br)cc(n2)C(=O)O
• Canonical SMILES: OC(=O)c1cn2c(n1)sc(n2)Br
• InChI: InChI=1S/C5H2BrN3O2S/c6-4-8-9-1-2(3(10)11)7-5(9)12-4/h1H,(H,10,11)
• InChIKey: WIJRPAZEAZYPEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromoimidazo[2,1-b][1,3,4]thiadiazole-6-carboxylic acid
• IUPAC Traditional name: 2-bromoimidazo[2,1-b][1,3,4]thiadiazole-6-carboxylic acid
• Synonyms: 2-Bromoimidazo[2,1-b][1,3,4]thiadiazole-6-carboxylic acid

Database IDs

• CAS Number: 1373253-24-7
• MDL Number: MFCD13193514
• PubChem SID: 162103482
• PubChem CID: 56965726

CALCULATED PROPERTIES

• Acid pKa: 3.1451378
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.34291437
• LogD (pH = 7.4): -1.5772539
• Log P: 2.0031
• Molar Refractivity: 66.1181 cm^3
• Polarizability: 16.93402 Å^3
• Polar Surface Area: 67.49 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%