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

• ChemBase ID: 118228
• Molecular Formular: C13H18ClN3OS
• Molecular Mass: 299.81952
• Monoisotopic Mass: 299.08591089
• SMILES: c12c(sc(n1)NCCCN(C)C)c(ccc2OC)Cl
• Canonical SMILES: COc1ccc(c2c1nc(s2)NCCCN(C)C)Cl
• InChI: InChI=1S/C13H18ClN3OS/c1-17(2)8-4-7-15-13-16-11-10(18-3)6-5-9(14)12(11)19-13/h5-6H,4,7-8H2,1-3H3,(H,15,16)
• InChIKey: CXPXGELTFKTOFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11987017
• PubChem SID: 162091150
• PubChem CID: 33680123

CALCULATED PROPERTIES

• Acid pKa: 16.32785
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.5598277
• LogD (pH = 7.4): 0.80665034
• Log P: 2.7954776
• Molar Refractivity: 80.9483 cm^3
• Polarizability: 31.889324 Å^3
• Polar Surface Area: 37.39 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.831

Product Information

• Purity: 95+%