4-bromo-1H-indole-6-carboxylic acid

• ChemBase ID: 813287
• Molecular Formular: C9H6BrNO2
• Molecular Mass: 240.05344
• Monoisotopic Mass: 238.95819044
• SMILES: c1cc2c(cc(cc2[nH]1)C(=O)O)Br
• Canonical SMILES: OC(=O)c1cc(Br)c2c(c1)[nH]cc2
• InChI: InChI=1S/C9H6BrNO2/c10-7-3-5(9(12)13)4-8-6(7)1-2-11-8/h1-4,11H,(H,12,13)
• InChIKey: SAEJTFXNRYRHNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-1H-indole-6-carboxylic acid
• IUPAC Traditional name: 4-bromo-1H-indole-6-carboxylic acid
• Synonyms: 4-BROMOINDOLE-6-CARBOXYLIC ACID

Database IDs

• CAS Number: 374633-27-9

CALCULATED PROPERTIES

• Acid pKa: 3.6052878
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.6080866
• LogD (pH = 7.4): -0.84284365
• Log P: 2.4983432
• Molar Refractivity: 52.0235 cm^3
• Polarizability: 20.660234 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%