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

• ChemBase ID: 73705
• Molecular Formular: C11H12ClN3S
• Molecular Mass: 253.75108
• Monoisotopic Mass: 253.04404608
• SMILES: n1c(N2CCNCC2)sc2c1ccc(c2)Cl
• Canonical SMILES: Clc1ccc2c(c1)sc(n2)N1CCNCC1
• InChI: InChI=1S/C11H12ClN3S/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: HKQTVOYPBKNRJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-2-(piperazin-1-yl)-1,3-benzothiazole
• IUPAC Traditional name: 6-chloro-2-(piperazin-1-yl)-1,3-benzothiazole
• Synonyms: 6-Chloro-2-piperazin-1-yl-1,3-benzothiazole; 1-(6-Chloro-1,3-benzothiazol-2-yl)piperazine; 6-Chloro-2-(piperazin-1-yl)-1,3-benzothiazole 95%+

Database IDs

• CAS Number: 153025-29-7
• MDL Number: MFCD01571353
• PubChem SID: 162038624
• PubChem CID: 2746595

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.069921516
• LogD (pH = 7.4): 1.6858637
• Log P: 2.973882
• Molar Refractivity: 66.5908 cm^3
• Polarizability: 26.778294 Å^3
• Polar Surface Area: 28.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.122

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%