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

• ChemBase ID: 116239
• Molecular Formular: C12H15N3OS
• Molecular Mass: 249.332
• Monoisotopic Mass: 249.09358312
• SMILES: c1(nc2c(s1)cccc2OC)N1CCNCC1
• Canonical SMILES: COc1cccc2c1nc(s2)N1CCNCC1
• InChI: InChI=1S/C12H15N3OS/c1-16-9-3-2-4-10-11(9)14-12(17-10)15-7-5-13-6-8-15/h2-4,13H,5-8H2,1H3
• InChIKey: WDMCRORSEITVDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD10008530
• PubChem SID: 162101659
• PubChem CID: 28470875

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.70179266
• LogD (pH = 7.4): 0.90629274
• Log P: 2.212166
• Molar Refractivity: 68.2492 cm^3
• Polarizability: 27.42837 Å^3
• Polar Surface Area: 37.39 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.44

Product Information

• Purity: 95+%