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

• ChemBase ID: 250682
• Molecular Formular: C9H5BrFNO2
• Molecular Mass: 258.0439032
• Monoisotopic Mass: 256.94876863
• SMILES: c1([nH]c2c(c1)c(cc(c2)Br)F)C(=O)O
• Canonical SMILES: Brc1cc(F)c2c(c1)[nH]c(c2)C(=O)O
• InChI: InChI=1S/C9H5BrFNO2/c10-4-1-6(11)5-3-8(9(13)14)12-7(5)2-4/h1-3,12H,(H,13,14)
• InChIKey: XNKKISMQGBBMKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-4-fluoro-1H-indole-2-carboxylic acid
• IUPAC Traditional name: 6-bromo-4-fluoro-1H-indole-2-carboxylic acid
• Synonyms: 6-bromo-4-fluoro-1H-indole-2-carboxylic acid

Database IDs

• MDL Number: MFCD02664479
• PubChem SID: 164306592
• PubChem CID: 3318123

CALCULATED PROPERTIES

• Acid pKa: 3.6162996
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.681415
• LogD (pH = 7.4): -0.7762276
• Log P: 2.5610464
• Molar Refractivity: 52.1174 cm^3
• Polarizability: 20.49463 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 230 - 232°C
• Hydrophobicity(logP): 3.246

Product Information

• Purity: 95%