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

• ChemBase ID: 67559
• Molecular Formular: C9H6BrNO2
• Molecular Mass: 240.05344
• Monoisotopic Mass: 238.95819044
• SMILES: [nH]1cc(c2cc(ccc12)Br)C(=O)O
• Canonical SMILES: Brc1ccc2c(c1)c(c[nH]2)C(=O)O
• InChI: InChI=1S/C9H6BrNO2/c10-5-1-2-8-6(3-5)7(4-11-8)9(12)13/h1-4,11H,(H,12,13)
• InChIKey: JVZMBSGNSAHFCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-1H-indole-3-carboxylic acid
• IUPAC Traditional name: 5-bromo-1H-indole-3-carboxylic acid
• Synonyms: 5-Bromo-1H-indole-3-carboxylic acid

Database IDs

• CAS Number: 10406-06-1
• MDL Number: MFCD05664007
• PubChem SID: 162033294
• PubChem CID: 7018243

CALCULATED PROPERTIES

• Acid pKa: 3.518375
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.5243412
• LogD (pH = 7.4): -0.87147266
• Log P: 2.4983432
• Molar Refractivity: 52.0235 cm^3
• Polarizability: 20.661415 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 238 - 240°C
• Hydrophobicity(logP): 3.075

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 98%