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

• ChemBase ID: 44015
• Molecular Formular: C9H6BrNO2
• Molecular Mass: 240.05344
• Monoisotopic Mass: 238.95819044
• SMILES: c1([nH]c2c(c1Br)cccc2)C(=O)O
• Canonical SMILES: OC(=O)c1[nH]c2c(c1Br)cccc2
• InChI: InChI=1S/C9H6BrNO2/c10-7-5-3-1-2-4-6(5)11-8(7)9(12)13/h1-4,11H,(H,12,13)
• InChIKey: KOTZNHLNBDTYMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-1H-indole-2-carboxylic acid
• IUPAC Traditional name: 3-bromo-1H-indole-2-carboxylic acid
• Synonyms: 3-Bromo-1H-indole-2-carboxylic acid

Database IDs

• CAS Number: 28737-33-9
• MDL Number: MFCD02710285
• PubChem SID: 162048778
• PubChem CID: 2325688

CALCULATED PROPERTIES

• Log P: 2.4183445
• Molar Refractivity: 51.901 cm^3
• Polarizability: 20.672115 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 3.4997795
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.42645916
• LogD (pH = 7.4): -0.95707554

PROPERTIES

Physical Property

• Melting Point: 201 - 203 °C; 201-203°C
• Hydrophobicity(logP): 2.452

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%