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

• ChemBase ID: 256887
• Molecular Formular: C11H16ClN3S
• Molecular Mass: 257.78284
• Monoisotopic Mass: 257.07534621
• SMILES: c1(nc2c(s1)cccc2)NCCN(C)C.Cl
• Canonical SMILES: CN(CCNc1nc2c(s1)cccc2)C.Cl
• InChI: InChI=1S/C11H15N3S.ClH/c1-14(2)8-7-12-11-13-9-5-3-4-6-10(9)15-11;/h3-6H,7-8H2,1-2H3,(H,12,13);1H
• InChIKey: VZPVUPWOIDAMOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11099510
• PubChem SID: 164312797
• PubChem CID: 43810669

CALCULATED PROPERTIES

• Acid pKa: 15.082682
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.67726815
• LogD (pH = 7.4): 1.0517521
• Log P: 2.2891445
• Molar Refractivity: 64.8149 cm^3
• Polarizability: 25.653936 Å^3
• Polar Surface Area: 28.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 278 - 280°C
• Hydrophobicity(logP): 2.835

Product Information

• Purity: 95%