4-bromo-1H-indol-6-amine

• ChemBase ID: 813273
• Molecular Formular: C8H7BrN2
• Molecular Mass: 211.05858
• Monoisotopic Mass: 209.97926023
• SMILES: c1cc2c(cc(cc2[nH]1)N)Br
• Canonical SMILES: Nc1cc(Br)c2c(c1)[nH]cc2
• InChI: InChI=1S/C8H7BrN2/c9-7-3-5(10)4-8-6(7)1-2-11-8/h1-4,11H,10H2
• InChIKey: HVFXXSXTSLTPRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-1H-indol-6-amine
• IUPAC Traditional name: 4-bromo-1H-indol-6-amine
• Synonyms: 4-BROMO-6-AMINOINDOLE

Database IDs

• CAS Number: 375369-03-2

CALCULATED PROPERTIES

• Acid pKa: 16.770996
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 2.0105696
• LogD (pH = 7.4): 2.0118186
• Log P: 2.0118344
• Molar Refractivity: 49.4677 cm^3
• Polarizability: 19.365982 Å^3
• Polar Surface Area: 41.81 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%