6-methyl-2-(piperazin-1-yl)-1,3-benzothiazole

• ChemBase ID: 116232
• Molecular Formular: C12H15N3S
• Molecular Mass: 233.3326
• Monoisotopic Mass: 233.0986685
• SMILES: c1(nc2c(s1)cc(cc2)C)N1CCNCC1
• Canonical SMILES: Cc1ccc2c(c1)sc(n2)N1CCNCC1
• InChI: InChI=1S/C12H15N3S/c1-9-2-3-10-11(8-9)16-12(14-10)15-6-4-13-5-7-15/h2-3,8,13H,4-7H2,1H3
• InChIKey: IZULRPMDKNPVCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD10008524
• PubChem SID: 162101735
• PubChem CID: 28470853

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.022010835
• LogD (pH = 7.4): 1.5932909
• Log P: 2.8832586
• Molar Refractivity: 66.8272 cm^3
• Polarizability: 26.680182 Å^3
• Polar Surface Area: 28.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.82

Product Information

• Purity: 95+%