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

• ChemBase ID: 118190
• Molecular Formular: C11H14BrN3S
• Molecular Mass: 300.21796
• Monoisotopic Mass: 299.00918046
• SMILES: c1(nc2c(s1)cc(cc2)Br)NCCN(C)C
• Canonical SMILES: CN(CCNc1nc2c(s1)cc(cc2)Br)C
• InChI: InChI=1S/C11H14BrN3S/c1-15(2)6-5-13-11-14-9-4-3-8(12)7-10(9)16-11/h3-4,7H,5-6H2,1-2H3,(H,13,14)
• InChIKey: DDJWFSMFJWWKFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11986982
• PubChem SID: 162098478
• PubChem CID: 33679973

CALCULATED PROPERTIES

• Acid pKa: 15.075828
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.09192439
• LogD (pH = 7.4): 1.8208518
• Log P: 3.057897
• Molar Refractivity: 72.4377 cm^3
• Polarizability: 28.362772 Å^3
• Polar Surface Area: 28.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.68

Product Information

• Purity: 95%