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

• ChemBase ID: 116241
• Molecular Formular: C11H12ClN3S
• Molecular Mass: 253.75108
• Monoisotopic Mass: 253.04404608
• SMILES: c1(nc2c(s1)cccc2Cl)N1CCNCC1
• Canonical SMILES: Clc1cccc2c1nc(s2)N1CCNCC1
• InChI: InChI=1S/C11H12ClN3S/c12-8-2-1-3-9-10(8)14-11(16-9)15-6-4-13-5-7-15/h1-3,13H,4-7H2
• InChIKey: IHBXITPMENARIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-(piperazin-1-yl)-1,3-benzothiazole
• IUPAC Traditional name: 4-chloro-2-(piperazin-1-yl)-1,3-benzothiazole
• Synonyms: 4-Chloro-2-piperazin-1-yl-benzothiazole

Database IDs

• MDL Number: MFCD02931136
• PubChem SID: 162100964
• PubChem CID: 24072313

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.06934414
• LogD (pH = 7.4): 1.6845317
• Log P: 2.973882
• Molar Refractivity: 66.5908 cm^3
• Polarizability: 26.803255 Å^3
• Polar Surface Area: 28.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.083

Product Information

• Purity: 95+%