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

• ChemBase ID: 118194
• Molecular Formular: C13H19N3OS
• Molecular Mass: 265.37446
• Monoisotopic Mass: 265.12488324
• SMILES: n1c(sc2c1c(OC)ccc2)NCCCN(C)C
• Canonical SMILES: COc1cccc2c1nc(s2)NCCCN(C)C
• InChI: InChI=1S/C13H19N3OS/c1-16(2)9-5-8-14-13-15-12-10(17-3)6-4-7-11(12)18-13/h4,6-7H,5,8-9H2,1-3H3,(H,14,15)
• InChIKey: AYBCWVZAODOWBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16653384
• PubChem SID: 162099208
• PubChem CID: 33679988

CALCULATED PROPERTIES

• Acid pKa: 16.350643
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.164075
• LogD (pH = 7.4): 0.20260309
• Log P: 2.191433
• Molar Refractivity: 76.1435 cm^3
• Polarizability: 30.001688 Å^3
• Polar Surface Area: 37.39 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.241

Product Information

• Purity: 95+%