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

• ChemBase ID: 66744
• Molecular Formular: C9H6BrNO2
• Molecular Mass: 240.05344
• Monoisotopic Mass: 238.95819044
• SMILES: [nH]1c(cc2c(cccc12)Br)C(=O)O
• Canonical SMILES: OC(=O)c1cc2c([nH]1)cccc2Br
• InChI: InChI=1S/C9H6BrNO2/c10-6-2-1-3-7-5(6)4-8(11-7)9(12)13/h1-4,11H,(H,12,13)
• InChIKey: SXFVRIRMDXONCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-1H-indole-2-carboxylic acid
• IUPAC Traditional name: 4-bromo-1H-indole-2-carboxylic acid
• Synonyms: 4-Bromo-1H-indole-2-carboxylic acid

Database IDs

• CAS Number: 16732-64-2
• MDL Number: MFCD02664468
• PubChem SID: 162032480
• PubChem CID: 4042604

CALCULATED PROPERTIES

• Acid pKa: 3.5980055
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.5210631
• LogD (pH = 7.4): -0.9253854
• Log P: 2.4183445
• Molar Refractivity: 51.901 cm^3
• Polarizability: 20.665398 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.075

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 97%