4-bromo-1H-indole-3-carboxylic acid

• ChemBase ID: 76060
• Molecular Formular: C9H6BrNO2
• Molecular Mass: 240.05344
• Monoisotopic Mass: 238.95819044
• SMILES: [nH]1cc(c2c1cccc2Br)C(=O)O
• Canonical SMILES: OC(=O)c1c[nH]c2c1c(Br)ccc2
• InChI: InChI=1S/C9H6BrNO2/c10-6-2-1-3-7-8(6)5(4-11-7)9(12)13/h1-4,11H,(H,12,13)
• InChIKey: GJQQLCJFHKJARJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-1H-indole-3-carboxylic acid
• IUPAC Traditional name: 4-bromo-1H-indole-3-carboxylic acid
• Synonyms: 4-bromo-1H-indole-3-carboxylic acid; 3-Carboxy-4-bromo-1H-indole; 4-Bromo-1H-indole-3-carboxylic acid 97%

Database IDs

• CAS Number: 110811-31-9
• MDL Number: MFCD09817565
• PubChem SID: 162040978
• PubChem CID: 13978438

CALCULATED PROPERTIES

• Acid pKa: 3.5032306
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.5097747
• LogD (pH = 7.4): -0.8760747
• Log P: 2.4983432
• Molar Refractivity: 52.0235 cm^3
• Polarizability: 20.665209 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 137-138°C; 159 - 161°C
• Hydrophobicity(logP): 3.075

Safety Information

• Storage Warning: Toxic/Harmful

Product Information

• Purity: 95%; 97%