5,6-dimethyl-2-(piperazin-1-yl)-1,3-benzothiazole

• ChemBase ID: 116350
• Molecular Formular: C13H17N3S
• Molecular Mass: 247.35918
• Monoisotopic Mass: 247.11431856
• SMILES: c1(nc2c(s1)cc(c(c2)C)C)N1CCNCC1
• Canonical SMILES: Cc1cc2sc(nc2cc1C)N1CCNCC1
• InChI: InChI=1S/C13H17N3S/c1-9-7-11-12(8-10(9)2)17-13(15-11)16-5-3-14-4-6-16/h7-8,14H,3-6H2,1-2H3
• InChIKey: ZZSILWQFEVWCRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6-dimethyl-2-(piperazin-1-yl)-1,3-benzothiazole
• IUPAC Traditional name: 5,6-dimethyl-2-(piperazin-1-yl)-1,3-benzothiazole
• Synonyms: 5,6-dimethyl-2-piperazin-1-yl-1,3-benzothiazole

Database IDs

• MDL Number: MFCD16631694
• PubChem SID: 162101703
• PubChem CID: 45496422

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.48965523
• LogD (pH = 7.4): 2.104855
• Log P: 3.39668
• Molar Refractivity: 71.8684 cm^3
• Polarizability: 28.443605 Å^3
• Polar Surface Area: 28.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.161

Product Information

• Purity: 95+%