6-bromo-4-chloro-1,3-benzothiazol-2-amine

• ChemBase ID: 280071
• Molecular Formular: C7H4BrClN2S
• Molecular Mass: 263.54206
• Monoisotopic Mass: 261.89670882
• SMILES: n1c2c(sc1N)cc(cc2Cl)Br
• Canonical SMILES: Brc1cc(Cl)c2c(c1)sc(n2)N
• InChI: InChI=1S/C7H4BrClN2S/c8-3-1-4(9)6-5(2-3)12-7(10)11-6/h1-2H,(H2,10,11)
• InChIKey: PBCPJYFTOWXQOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-4-chloro-1,3-benzothiazol-2-amine
• IUPAC Traditional name: 6-bromo-4-chloro-1,3-benzothiazol-2-amine
• Synonyms: 6-bromo-4-chloro-1,3-benzothiazol-2-amine

Database IDs

• MDL Number: MFCD02664330
• PubChem SID: 180665602
• PubChem CID: 3735926

CALCULATED PROPERTIES

• Acid pKa: 16.435894
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.3362615
• LogD (pH = 7.4): 3.3415256
• Log P: 3.341593
• Molar Refractivity: 53.73 cm^3
• Polarizability: 21.536816 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.411

Product Information

• Purity: 95%