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

• ChemBase ID: 116234
• Molecular Formular: C12H15N3OS
• Molecular Mass: 249.332
• Monoisotopic Mass: 249.09358312
• SMILES: c1(nc2c(s1)cc(cc2)OC)N1CCNCC1
• Canonical SMILES: COc1ccc2c(c1)sc(n2)N1CCNCC1
• InChI: InChI=1S/C12H15N3OS/c1-16-9-2-3-10-11(8-9)17-12(14-10)15-6-4-13-5-7-15/h2-3,8,13H,4-7H2,1H3
• InChIKey: KZRIGTDFSPUENO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD10008532
• PubChem SID: 162101700
• PubChem CID: 22028928

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.693959
• LogD (pH = 7.4): 0.9208065
• Log P: 2.212166
• Molar Refractivity: 68.2492 cm^3
• Polarizability: 27.421915 Å^3
• Polar Surface Area: 37.39 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.48

Product Information

• Purity: 95+%