6-bromo-2-(piperazin-1-yl)-1,3-benzothiazole

• ChemBase ID: 116237
• Molecular Formular: C11H12BrN3S
• Molecular Mass: 298.20208
• Monoisotopic Mass: 296.9935304
• SMILES: c1(nc2c(s1)cc(cc2)Br)N1CCNCC1
• Canonical SMILES: Brc1ccc2c(c1)sc(n2)N1CCNCC1
• InChI: InChI=1S/C11H12BrN3S/c12-8-1-2-9-10(7-8)16-11(14-9)15-5-3-13-4-6-15/h1-2,7,13H,3-6H2
• InChIKey: OHRJQQRXIZWXMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-2-(piperazin-1-yl)-1,3-benzothiazole
• IUPAC Traditional name: 6-bromo-2-(piperazin-1-yl)-1,3-benzothiazole
• Synonyms: 6-Bromo-2-piperazin-1-yl-1,3-benzothiazole

Database IDs

• MDL Number: MFCD09743164
• PubChem SID: 162101890
• PubChem CID: 42281675

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.23477834
• LogD (pH = 7.4): 1.8508339
• Log P: 3.1385899
• Molar Refractivity: 69.4088 cm^3
• Polarizability: 27.65225 Å^3
• Polar Surface Area: 28.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.328

Product Information

• Purity: 95+%