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

• ChemBase ID: 266587
• Molecular Formular: C11H15Cl2N3S
• Molecular Mass: 292.2279
• Monoisotopic Mass: 291.03637386
• SMILES: c1(nc2c(s1)cccc2)N1CCNCC1.Cl.Cl
• Canonical SMILES: N1CCN(CC1)c1nc2c(s1)cccc2.Cl.Cl
• InChI: InChI=1S/C11H13N3S.2ClH/c1-2-4-10-9(3-1)13-11(15-10)14-7-5-12-6-8-14;;/h1-4,12H,5-8H2;2*1H
• InChIKey: FGBYMBGOSIKCAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16040016
• PubChem SID: 164322497
• PubChem CID: 47002747

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.5341361
• LogD (pH = 7.4): 1.0818621
• Log P: 2.3698373
• Molar Refractivity: 61.786 cm^3
• Polarizability: 24.91878 Å^3
• Polar Surface Area: 28.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 298 - 300°C
• Hydrophobicity(logP): 2.114

Product Information

• Purity: 95%