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

• ChemBase ID: 118207
• Molecular Formular: C14H21N3O2S
• Molecular Mass: 295.40044
• Monoisotopic Mass: 295.13544793
• SMILES: c12c(sc(n1)NCCCN(C)C)c(ccc2OC)OC
• Canonical SMILES: COc1ccc(c2c1sc(n2)NCCCN(C)C)OC
• InChI: InChI=1S/C14H21N3O2S/c1-17(2)9-5-8-15-14-16-12-10(18-3)6-7-11(19-4)13(12)20-14/h6-7H,5,8-9H2,1-4H3,(H,15,16)
• InChIKey: BICOPJRDNXGUHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11986997
• PubChem SID: 162089887
• PubChem CID: 33680046

CALCULATED PROPERTIES

• Acid pKa: 16.994509
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.3230636
• LogD (pH = 7.4): 0.04491519
• Log P: 2.0337617
• Molar Refractivity: 82.6067 cm^3
• Polarizability: 32.523205 Å^3
• Polar Surface Area: 46.62 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.195

Product Information

• Purity: 95+%