6-bromo-4-methoxy-1H-indole

• ChemBase ID: 294807
• Molecular Formular: C9H8BrNO
• Molecular Mass: 226.06992
• Monoisotopic Mass: 224.97892588
• SMILES: COc1cc(Br)cc2c1cc[nH]2
• Canonical SMILES: COc1cc(Br)cc2c1cc[nH]2
• InChI: InChI=1S/C9H8BrNO/c1-12-9-5-6(10)4-8-7(9)2-3-11-8/h2-5,11H,1H3
• InChIKey: WPFDDPXFOMVGIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-4-methoxy-1H-indole
• IUPAC Traditional name: 6-bromo-4-methoxy-1H-indole
• Synonyms: 6-Bromo-4-methoxy-1H-indole; 6-BROMO-4-METHOXYINDOLE

Database IDs

• CAS Number: 393553-57-6
• MDL Number: MFCDN/A3N/A9533N/A
• PubChem SID: 180680338
• PubChem CID: 24728034

CALCULATED PROPERTIES

• Acid pKa: 16.392805
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.6830893
• LogD (pH = 7.4): 2.6830893
• Log P: 2.6830893
• Molar Refractivity: 51.2305 cm^3
• Polarizability: 20.75761 Å^3
• Polar Surface Area: 25.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%