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

• ChemBase ID: 118210
• Molecular Formular: C12H16ClN3S
• Molecular Mass: 269.79354
• Monoisotopic Mass: 269.07534621
• SMILES: c12c(nc(s1)NCCN(C)C)c(ccc2Cl)C
• Canonical SMILES: CN(CCNc1sc2c(n1)c(C)ccc2Cl)C
• InChI: InChI=1S/C12H16ClN3S/c1-8-4-5-9(13)11-10(8)15-12(17-11)14-6-7-16(2)3/h4-5H,6-7H2,1-3H3,(H,14,15)
• InChIKey: YIZZKDFLRAXXRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11987000
• PubChem SID: 162091135
• PubChem CID: 33680060

CALCULATED PROPERTIES

• Acid pKa: 15.53585
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.42508814
• LogD (pH = 7.4): 2.1495254
• Log P: 3.4066105
• Molar Refractivity: 74.6609 cm^3
• Polarizability: 29.286068 Å^3
• Polar Surface Area: 28.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.731

Product Information

• Purity: 95+%