4-chloro-1,3-benzothiazol-2-amine hydrobromide

• ChemBase ID: 111643
• Molecular Formular: C7H6BrClN2S
• Molecular Mass: 265.55794
• Monoisotopic Mass: 263.91235888
• SMILES: Br.Nc1nc2c(s1)cccc2Cl
• Canonical SMILES: Nc1sc2c(n1)c(Cl)ccc2.Br
• InChI: InChI=1S/C7H5ClN2S.BrH/c8-4-2-1-3-5-6(4)10-7(9)11-5;/h1-3H,(H2,9,10);1H
• InChIKey: DXXACNSRSDYMOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-1,3-benzothiazol-2-amine hydrobromide
• IUPAC Traditional name: 2-benzothiazolamine, 4-chloro- hydrobromide
• Synonyms: 2-AMINO-4-CHLOROBENZOTHIAZOLE HYDROBROMIDE

Database IDs

• CAS Number: 27058-83-9
• PubChem SID: 162089626
• PubChem CID: 198064

CALCULATED PROPERTIES

• Acid pKa: 16.43148
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5668168
• LogD (pH = 7.4): 2.5727642
• Log P: 2.5728405
• Molar Refractivity: 46.1072 cm^3
• Polarizability: 18.643272 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05220159

MP Biomedicals Rare Chemical collection