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

• ChemBase ID: 116247
• Molecular Formular: C13H17N3O2S
• Molecular Mass: 279.35798
• Monoisotopic Mass: 279.1041478
• SMILES: c1(nc2c(s1)c(ccc2OC)OC)N1CCNCC1
• Canonical SMILES: COc1ccc(c2c1sc(n2)N1CCNCC1)OC
• InChI: InChI=1S/C13H17N3O2S/c1-17-9-3-4-10(18-2)12-11(9)15-13(19-12)16-7-5-14-6-8-16/h3-4,14H,5-8H2,1-2H3
• InChIKey: BNDVLYVPFAUTOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11986735
• PubChem SID: 162101495
• PubChem CID: 33678262

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.8678397
• LogD (pH = 7.4): 0.7338354
• Log P: 2.0544949
• Molar Refractivity: 74.7124 cm^3
• Polarizability: 29.956448 Å^3
• Polar Surface Area: 46.62 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.4

Product Information

• Purity: 95+%