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

• ChemBase ID: 118197
• Molecular Formular: C11H14ClN3S
• Molecular Mass: 255.76696
• Monoisotopic Mass: 255.05969614
• SMILES: n1c(sc2c1c(Cl)ccc2)NCCN(C)C
• Canonical SMILES: CN(CCNc1sc2c(n1)c(Cl)ccc2)C
• InChI: InChI=1S/C11H14ClN3S/c1-15(2)7-6-13-11-14-10-8(12)4-3-5-9(10)16-11/h3-5H,6-7H2,1-2H3,(H,13,14)
• InChIKey: IYWQOKIYDPMKBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11986987
• PubChem SID: 162089509
• PubChem CID: 33680001

CALCULATED PROPERTIES

• Acid pKa: 15.137772
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.073713094
• LogD (pH = 7.4): 1.6536468
• Log P: 2.8931892
• Molar Refractivity: 69.6197 cm^3
• Polarizability: 27.529644 Å^3
• Polar Surface Area: 28.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.435

Product Information

• Purity: 95+%