3-(piperazin-1-yl)-1,2-benzothiazole hydrochloride

• ChemBase ID: 24116
• Molecular Formular: C11H14ClN3S
• Molecular Mass: 255.76696
• Monoisotopic Mass: 255.05969614
• SMILES: c1(nsc2c1cccc2)N1CCNCC1.Cl
• Canonical SMILES: N1CCN(CC1)c1nsc2c1cccc2.Cl
• InChI: InChI=1S/C11H13N3S.ClH/c1-2-4-10-9(3-1)11(13-15-10)14-7-5-12-6-8-14;/h1-4,12H,5-8H2;1H
• InChIKey: DOQLJTKEUIJSKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(piperazin-1-yl)-1,2-benzothiazole hydrochloride
• IUPAC Traditional name: 3-(piperazin-1-yl)-1,2-benzothiazole hydrochloride
• Synonyms: 3-Piperazin-1-yl-benzo[d]isothiazole hydrochloride; 3-Piperazinobenzisothiazole hydrochloride

Database IDs

• CAS Number: 87691-88-1
• MDL Number: MFCD00674131
• PubChem SID: 160987423
• PubChem CID: 11521711

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.7215332
• LogD (pH = 7.4): 0.8770758
• Log P: 2.2050152
• Molar Refractivity: 63.7308 cm^3
• Polarizability: 24.920584 Å^3
• Polar Surface Area: 28.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%