{2-[(6-bromo-1,3-benzothiazol-2-yl)amino]ethyl}diethylamine

• ChemBase ID: 117640
• Molecular Formular: C13H18BrN3S
• Molecular Mass: 328.27112
• Monoisotopic Mass: 327.04048059
• SMILES: c1(nc2c(s1)cc(cc2)Br)NCCN(CC)CC
• Canonical SMILES: CCN(CCNc1nc2c(s1)cc(cc2)Br)CC
• InChI: InChI=1S/C13H18BrN3S/c1-3-17(4-2)8-7-15-13-16-11-6-5-10(14)9-12(11)18-13/h5-6,9H,3-4,7-8H2,1-2H3,(H,15,16)
• InChIKey: JJKAESNARKPMMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {2-[(6-bromo-1,3-benzothiazol-2-yl)amino]ethyl}diethylamine
• IUPAC Traditional name: {2-[(6-bromo-1,3-benzothiazol-2-yl)amino]ethyl}diethylamine
• Synonyms: N'-(6-bromo-1,3-benzothiazol-2-yl)-N,N-diethylethane-1,2-diamine

Database IDs

• MDL Number: MFCD16631826
• PubChem SID: 162090835
• PubChem CID: 45496634

CALCULATED PROPERTIES

• Acid pKa: 15.074842
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.49777594
• LogD (pH = 7.4): 2.011901
• Log P: 3.771513
• Molar Refractivity: 81.9349 cm^3
• Polarizability: 32.02276 Å^3
• Polar Surface Area: 28.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.362

Product Information

• Purity: 95+%