4-methoxy-7-methyl-2-(piperazin-1-yl)-1,3-benzothiazole

• ChemBase ID: 116248
• Molecular Formular: C13H17N3OS
• Molecular Mass: 263.35858
• Monoisotopic Mass: 263.10923318
• SMILES: c1(nc2c(s1)c(ccc2OC)C)N1CCNCC1
• Canonical SMILES: COc1ccc(c2c1nc(s2)N1CCNCC1)C
• InChI: InChI=1S/C13H17N3OS/c1-9-3-4-10(17-2)11-12(9)18-13(15-11)16-7-5-14-6-8-16/h3-4,14H,5-8H2,1-2H3
• InChIKey: YTUCMIXTHHCBPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-7-methyl-2-(piperazin-1-yl)-1,3-benzothiazole
• IUPAC Traditional name: 4-methoxy-7-methyl-2-(piperazin-1-yl)-1,3-benzothiazole
• Synonyms: 4-methoxy-7-methyl-2-piperazin-1-yl-1,3-benzothiazole

Database IDs

• MDL Number: MFCD16631682
• PubChem SID: 162101712
• PubChem CID: 45496408

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.19479814
• LogD (pH = 7.4): 1.4084541
• Log P: 2.7255874
• Molar Refractivity: 73.2904 cm^3
• Polarizability: 29.191856 Å^3
• Polar Surface Area: 37.39 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.743

Product Information

• Purity: 95+%