7-bromo-1,3-benzothiazol-6-amine

• ChemBase ID: 67934
• Molecular Formular: C7H5BrN2S
• Molecular Mass: 229.097
• Monoisotopic Mass: 227.93568117
• SMILES: s1cnc2c1c(c(cc2)N)Br
• Canonical SMILES: Nc1ccc2c(c1Br)scn2
• InChI: InChI=1S/C7H5BrN2S/c8-6-4(9)1-2-5-7(6)11-3-10-5/h1-3H,9H2
• InChIKey: NXVRHVCMVAAPCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-bromo-1,3-benzothiazol-6-amine
• IUPAC Traditional name: 7-bromo-1,3-benzothiazol-6-amine
• Synonyms: 6-Amino-7-bromobenzothiazole

Database IDs

• CAS Number: 769-20-0
• MDL Number: MFCD03426350
• PubChem SID: 162033669
• PubChem CID: 4712620

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0527039
• LogD (pH = 7.4): 2.0532908
• Log P: 2.0532985
• Molar Refractivity: 49.4519 cm^3
• Polarizability: 19.553328 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+%