7-bromo-1H-indole-2-carboxylic acid

• ChemBase ID: 66785
• Molecular Formular: C9H6BrNO2
• Molecular Mass: 240.05344
• Monoisotopic Mass: 238.95819044
• SMILES: [nH]1c(cc2cccc(c12)Br)C(=O)O
• Canonical SMILES: OC(=O)c1cc2c([nH]1)c(Br)ccc2
• InChI: InChI=1S/C9H6BrNO2/c10-6-3-1-2-5-4-7(9(12)13)11-8(5)6/h1-4,11H,(H,12,13)
• InChIKey: ZKGMXVLKFBRKNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-bromo-1H-indole-2-carboxylic acid
• IUPAC Traditional name: 7-bromo-1H-indole-2-carboxylic acid
• Synonyms: 7-Bromo-1H-indole-2-carboxylic acid

Database IDs

• CAS Number: 16732-71-1
• MDL Number: MFCD00744954
• PubChem SID: 162032521
• PubChem CID: 575012

CALCULATED PROPERTIES

• Acid pKa: 3.5985787
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.5216164
• LogD (pH = 7.4): -0.92517185
• Log P: 2.4183445
• Molar Refractivity: 51.901 cm^3
• Polarizability: 20.669247 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%