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

• ChemBase ID: 117632
• Molecular Formular: C12H16ClN3S
• Molecular Mass: 269.79354
• Monoisotopic Mass: 269.07534621
• SMILES: n1c(sc2c1c(Cl)ccc2)NCCCN(C)C
• Canonical SMILES: CN(CCCNc1sc2c(n1)c(Cl)ccc2)C
• InChI: InChI=1S/C12H16ClN3S/c1-16(2)8-4-7-14-12-15-11-9(13)5-3-6-10(11)17-12/h3,5-6H,4,7-8H2,1-2H3,(H,14,15)
• InChIKey: LUTAXTNVFRUBOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16631814
• PubChem SID: 162102505
• PubChem CID: 45496626

CALCULATED PROPERTIES

• Acid pKa: 15.698356
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.4022253
• LogD (pH = 7.4): 0.9643207
• Log P: 2.9531488
• Molar Refractivity: 74.4851 cm^3
• Polarizability: 29.371056 Å^3
• Polar Surface Area: 28.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.877

Product Information

• Purity: 95+%