{2-[(4,7-dimethoxy-1,3-benzothiazol-2-yl)amino]ethyl}diethylamine

• ChemBase ID: 118206
• Molecular Formular: C15H23N3O2S
• Molecular Mass: 309.42702
• Monoisotopic Mass: 309.15109799
• SMILES: c12c(sc(n1)NCCN(CC)CC)c(ccc2OC)OC
• Canonical SMILES: CCN(CCNc1sc2c(n1)c(OC)ccc2OC)CC
• InChI: InChI=1S/C15H23N3O2S/c1-5-18(6-2)10-9-16-15-17-13-11(19-3)7-8-12(20-4)14(13)21-15/h7-8H,5-6,9-10H2,1-4H3,(H,16,17)
• InChIKey: LMOLAOHCAVZAIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {2-[(4,7-dimethoxy-1,3-benzothiazol-2-yl)amino]ethyl}diethylamine
• IUPAC Traditional name: {2-[(4,7-dimethoxy-1,3-benzothiazol-2-yl)amino]ethyl}diethylamine
• Synonyms: N'-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N,N-diethylethane-1,2-diamine

Database IDs

• MDL Number: MFCD11986996
• PubChem SID: 162098659
• PubChem CID: 33680042

CALCULATED PROPERTIES

• Acid pKa: 16.329855
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.6072263
• LogD (pH = 7.4): 0.87590986
• Log P: 2.6874177
• Molar Refractivity: 87.2385 cm^3
• Polarizability: 34.364807 Å^3
• Polar Surface Area: 46.62 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.435

Product Information

• Purity: 95+%