{3-[(5,6-dimethoxy-1,3-benzothiazol-2-yl)amino]propyl}dimethylamine

• ChemBase ID: 116375
• Molecular Formular: C14H21N3O2S
• Molecular Mass: 295.40044
• Monoisotopic Mass: 295.13544793
• SMILES: n1c(sc2c1cc(c(c2)OC)OC)NCCCN(C)C
• Canonical SMILES: COc1cc2sc(nc2cc1OC)NCCCN(C)C
• InChI: InChI=1S/C14H21N3O2S/c1-17(2)7-5-6-15-14-16-10-8-11(18-3)12(19-4)9-13(10)20-14/h8-9H,5-7H2,1-4H3,(H,15,16)
• InChIKey: CMHUHIQNRMIGCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {3-[(5,6-dimethoxy-1,3-benzothiazol-2-yl)amino]propyl}dimethylamine
• IUPAC Traditional name: {3-[(5,6-dimethoxy-1,3-benzothiazol-2-yl)amino]propyl}dimethylamine
• Synonyms: N'-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N,N-dimethylpropane-1,3-diamine

Database IDs

• MDL Number: MFCD16653002
• PubChem SID: 162101064
• PubChem CID: 45496446

CALCULATED PROPERTIES

• Acid pKa: 15.878423
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.3387702
• LogD (pH = 7.4): 0.04471266
• Log P: 2.0337617
• Molar Refractivity: 82.6067 cm^3
• Polarizability: 32.50809 Å^3
• Polar Surface Area: 46.62 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.02274

Product Information

• Purity: 95+%