{2-[(5-chloro-4-methyl-1,3-benzothiazol-2-yl)amino]ethyl}dimethylamine

• ChemBase ID: 118213
• Molecular Formular: C12H16ClN3S
• Molecular Mass: 269.79354
• Monoisotopic Mass: 269.07534621
• SMILES: n1c2c(c(ccc2sc1NCCN(C)C)Cl)C
• Canonical SMILES: CN(CCNc1sc2c(n1)c(C)c(cc2)Cl)C
• InChI: InChI=1S/C12H16ClN3S/c1-8-9(13)4-5-10-11(8)15-12(17-10)14-6-7-16(2)3/h4-5H,6-7H2,1-3H3,(H,14,15)
• InChIKey: YCNFQYRJDMHIBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {2-[(5-chloro-4-methyl-1,3-benzothiazol-2-yl)amino]ethyl}dimethylamine
• IUPAC Traditional name: {2-[(5-chloro-4-methyl-1,3-benzothiazol-2-yl)amino]ethyl}dimethylamine
• Synonyms: N'-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N,N-dimethylethane-1,2-diamine

Database IDs

• MDL Number: MFCD11987003
• PubChem SID: 162089512
• PubChem CID: 33680074

CALCULATED PROPERTIES

• Acid pKa: 15.609425
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.42235696
• LogD (pH = 7.4): 2.1458468
• Log P: 3.4066105
• Molar Refractivity: 74.6609 cm^3
• Polarizability: 29.266478 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+%