5-bromo-1,2-benzothiazol-3-amine

• ChemBase ID: 68276
• Molecular Formular: C7H5BrN2S
• Molecular Mass: 229.097
• Monoisotopic Mass: 227.93568117
• SMILES: s1nc(c2c1ccc(c2)Br)N
• Canonical SMILES: Brc1ccc2c(c1)c(N)ns2
• InChI: InChI=1S/C7H5BrN2S/c8-4-1-2-6-5(3-4)7(9)10-11-6/h1-3H,(H2,9,10)
• InChIKey: NTLSBZHEUNMUAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-1,2-benzothiazol-3-amine
• IUPAC Traditional name: 5-bromo-1,2-benzothiazol-3-amine
• Synonyms: 5-Bromobenzo[d]isothiazol-3-amine

Database IDs

• CAS Number: 613262-16-1
• MDL Number: MFCD11847097
• PubChem SID: 162034008
• PubChem CID: 10398915

CALCULATED PROPERTIES

• Acid pKa: 18.789997
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5715733
• LogD (pH = 7.4): 2.5727117
• Log P: 2.5727262
• Molar Refractivity: 50.87 cm^3
• Polarizability: 19.544203 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%