{2-[(5,7-dimethyl-1,3-benzothiazol-2-yl)amino]ethyl}diethylamine

• ChemBase ID: 118204
• Molecular Formular: C15H23N3S
• Molecular Mass: 277.42822
• Monoisotopic Mass: 277.16126875
• SMILES: n1c(sc2c1cc(cc2C)C)NCCN(CC)CC
• Canonical SMILES: CCN(CCNc1nc2c(s1)c(C)cc(c2)C)CC
• InChI: InChI=1S/C15H23N3S/c1-5-18(6-2)8-7-16-15-17-13-10-11(3)9-12(4)14(13)19-15/h9-10H,5-8H2,1-4H3,(H,16,17)
• InChIKey: BZKWOCYVPAUAQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {2-[(5,7-dimethyl-1,3-benzothiazol-2-yl)amino]ethyl}diethylamine
• IUPAC Traditional name: {2-[(5,7-dimethyl-1,3-benzothiazol-2-yl)amino]ethyl}diethylamine
• Synonyms: N'-(5,7-dimethyl-1,3-benzothiazol-2-yl)-N,N-diethylethane-1,2-diamine

Database IDs

• MDL Number: MFCD11986994
• PubChem SID: 162089886
• PubChem CID: 33680033

CALCULATED PROPERTIES

• Acid pKa: 15.581813
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7343454
• LogD (pH = 7.4): 2.247058
• Log P: 4.029603
• Molar Refractivity: 84.3945 cm^3
• Polarizability: 32.873703 Å^3
• Polar Surface Area: 28.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.195

Product Information

• Purity: 95+%