6-bromo-5-methyl-1H-indole

• ChemBase ID: 286959
• Molecular Formular: C9H8BrN
• Molecular Mass: 210.07052
• Monoisotopic Mass: 208.98401126
• SMILES: Cc1cc2c([nH]cc2)cc1Br
• Canonical SMILES: Brc1cc2[nH]ccc2cc1C
• InChI: InChI=1S/C9H8BrN/c1-6-4-7-2-3-11-9(7)5-8(6)10/h2-5,11H,1H3
• InChIKey: DZPFAUCRIATHQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 248602-16-6
• MDL Number: MFCD09026999
• PubChem SID: 180672490
• PubChem CID: 10750926

CALCULATED PROPERTIES

• Acid pKa: 16.461168
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 3.3541818
• LogD (pH = 7.4): 3.3541818
• Log P: 3.3541818
• Molar Refractivity: 49.8085 cm^3
• Polarizability: 19.963997 Å^3
• Polar Surface Area: 15.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%