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

• ChemBase ID: 118191
• Molecular Formular: C12H16BrN3S
• Molecular Mass: 314.24454
• Monoisotopic Mass: 313.02483053
• SMILES: c1(nc2c(s1)cc(cc2)Br)NCCCN(C)C
• Canonical SMILES: CN(CCCNc1nc2c(s1)cc(cc2)Br)C
• InChI: InChI=1S/C12H16BrN3S/c1-16(2)7-3-6-14-12-15-10-5-4-9(13)8-11(10)17-12/h4-5,8H,3,6-7H2,1-2H3,(H,14,15)
• InChIKey: HRZINLDAYDDCAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11986983
• PubChem SID: 162098642
• PubChem CID: 33679977

CALCULATED PROPERTIES

• Acid pKa: 15.630517
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.23968183
• LogD (pH = 7.4): 1.1290014
• Log P: 3.1178567
• Molar Refractivity: 77.3031 cm^3
• Polarizability: 30.191887 Å^3
• Polar Surface Area: 28.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.122

Product Information

• Purity: 95+%