5-fluoro-1H-pyrrolo[2,3-b]pyridine-6-carboxylic acid

• ChemBase ID: 54457
• Molecular Formular: C8H5FN2O2
• Molecular Mass: 180.1359032
• Monoisotopic Mass: 180.03350563
• SMILES: c1(c(nc2c(c1)cc[nH]2)C(=O)O)F
• Canonical SMILES: OC(=O)c1nc2[nH]ccc2cc1F
• InChI: InChI=1S/C8H5FN2O2/c9-5-3-4-1-2-10-7(4)11-6(5)8(12)13/h1-3H,(H,10,11)(H,12,13)
• InChIKey: ULJRJQSSOOGJAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-1H-pyrrolo[2,3-b]pyridine-6-carboxylic acid
• IUPAC Traditional name: 5-fluoro-1H-pyrrolo[2,3-b]pyridine-6-carboxylic acid
• Synonyms: 5-Fluoro-1H-pyrrolo[2,3-b]pyridine-6-carboxylic acid; 5-Fluoro-1H-pyrrolo[2,3-b]pyridine-6-carboxylic acid

Database IDs

• CAS Number: 1246088-56-1
• MDL Number: MFCD17171326
• PubChem SID: 162059220
• PubChem CID: 49761638

CALCULATED PROPERTIES

• Acid pKa: 3.986904
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.13392462
• LogD (pH = 7.4): -1.7698156
• Log P: 1.4079326
• Molar Refractivity: 42.0408 cm^3
• Polarizability: 16.082884 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Empirical Formula (Hill Notation): C8H5FN2O2

DETAILS

Sigma Aldrich - ADE001077

Other Notes
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