{2-[(6-chloro-1,3-benzothiazol-2-yl)amino]ethyl}dimethylamine

• ChemBase ID: 116121
• Molecular Formular: C11H14ClN3S
• Molecular Mass: 255.76696
• Monoisotopic Mass: 255.05969614
• SMILES: c1(nc2c(s1)cc(cc2)Cl)NCCN(C)C
• Canonical SMILES: CN(CCNc1nc2c(s1)cc(cc2)Cl)C
• InChI: InChI=1S/C11H14ClN3S/c1-15(2)6-5-13-11-14-9-4-3-8(12)7-10(9)16-11/h3-4,7H,5-6H2,1-2H3,(H,13,14)
• InChIKey: FCKIXSHRWVIJJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {2-[(6-chloro-1,3-benzothiazol-2-yl)amino]ethyl}dimethylamine
• IUPAC Traditional name: {2-[(6-chloro-1,3-benzothiazol-2-yl)amino]ethyl}dimethylamine
• Synonyms: N'-(6-chloro-1,3-benzothiazol-2-yl)-N,N-dimethylethane-1,2-diamine

Database IDs

• MDL Number: MFCD21091907
• PubChem SID: 162101167
• PubChem CID: 56724836

CALCULATED PROPERTIES

• LogD (pH = 5.5): -0.07308387
• LogD (pH = 7.4): 1.6557319
• Log P: 2.8931892
• Molar Refractivity: 69.6197 cm^3
• Polarizability: 27.504536 Å^3
• Polar Surface Area: 28.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 15.084308
• H Acceptors: 3
• H Donor: 1

PROPERTIES

Physical Property

• Partition Coefficient: 2.474

Product Information

• Purity: 95+%