2-[1-(piperazin-1-yl)ethyl]-1,3-benzothiazole dihydrochloride

• ChemBase ID: 249610
• Molecular Formular: C13H19Cl2N3S
• Molecular Mass: 320.28106
• Monoisotopic Mass: 319.06767398
• SMILES: c1(nc2c(s1)cccc2)C(N1CCNCC1)C.Cl.Cl
• Canonical SMILES: CC(c1nc2c(s1)cccc2)N1CCNCC1.Cl.Cl
• InChI: InChI=1S/C13H17N3S.2ClH/c1-10(16-8-6-14-7-9-16)13-15-11-4-2-3-5-12(11)17-13;;/h2-5,10,14H,6-9H2,1H3;2*1H
• InChIKey: SLGSODXDABBZMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07678493
• PubChem SID: 164305520
• PubChem CID: 16248617

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.9650117
• LogD (pH = 7.4): 0.3517168
• Log P: 2.1608708
• Molar Refractivity: 70.2477 cm^3
• Polarizability: 29.020432 Å^3
• Polar Surface Area: 28.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 243 - 245°C
• Hydrophobicity(logP): 2.122

Product Information

• Purity: 95%
• Salt Data: 2HCl