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

• ChemBase ID: 237935
• Molecular Formular: C9H6FNO2
• Molecular Mass: 179.1478432
• Monoisotopic Mass: 179.03825666
• SMILES: c1(c2c([nH]c1)ccc(c2)F)C(=O)O
• Canonical SMILES: Fc1ccc2c(c1)c(c[nH]2)C(=O)O
• InChI: InChI=1S/C9H6FNO2/c10-5-1-2-8-6(3-5)7(4-11-8)9(12)13/h1-4,11H,(H,12,13)
• InChIKey: SDZBAXLIHRBNOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 23077-43-2
• MDL Number: MFCD00047171
• PubChem SID: 164293845
• PubChem CID: 17750930

CALCULATED PROPERTIES

• Acid pKa: 3.5369115
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.08386864
• LogD (pH = 7.4): -1.4917374
• Log P: 1.8722926
• Molar Refractivity: 44.6171 cm^3
• Polarizability: 17.540886 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 225 - 227°C
• Hydrophobicity(logP): 2.355

Product Information

• Purity: 95%; 95+%; 98%