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

• ChemBase ID: 256826
• Molecular Formular: C11H14ClN3S
• Molecular Mass: 255.76696
• Monoisotopic Mass: 255.05969614
• SMILES: c1(nc2c(s1)cccc2)N1CCNCC1.Cl
• Canonical SMILES: N1CCN(CC1)c1nc2c(s1)cccc2.Cl
• InChI: InChI=1S/C11H13N3S.ClH/c1-2-4-10-9(3-1)13-11(15-10)14-7-5-12-6-8-14;/h1-4,12H,5-8H2;1H
• InChIKey: BDUGDVVACNJZPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11099490
• PubChem SID: 164312736
• PubChem CID: 45286058

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

• Hydrophobicity(logP): 1.611

Product Information

• Purity: 95%