6-bromo-5-methoxy-1H-indole

• ChemBase ID: 289213
• Molecular Formular: C9H8BrNO
• Molecular Mass: 226.06992
• Monoisotopic Mass: 224.97892588
• SMILES: COc1cc2c([nH]cc2)cc1Br
• Canonical SMILES: COc1cc2cc[nH]c2cc1Br
• InChI: InChI=1S/C9H8BrNO/c1-12-9-4-6-2-3-11-8(6)5-7(9)10/h2-5,11H,1H3
• InChIKey: LYRDXFOLYOIABR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-5-methoxy-1H-indole
• IUPAC Traditional name: 6-bromo-5-methoxy-1H-indole
• Synonyms: 6-Bromo-5-methoxy-1H-indole

Database IDs

• CAS Number: 106103-36-0
• MDL Number: MFCD11848542
• PubChem SID: 180674744
• PubChem CID: 14546585

CALCULATED PROPERTIES

• Acid pKa: 16.512285
• 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: 20.760998 Å^3
• Polar Surface Area: 25.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%