5-fluoro-1H,2H,3H-pyrrolo[2,3-b]pyridin-2-one

• ChemBase ID: 51678
• Molecular Formular: C7H5FN2O
• Molecular Mass: 152.1258032
• Monoisotopic Mass: 152.03859101
• SMILES: c1(cnc2c(c1)CC(=O)N2)F
• Canonical SMILES: Fc1cc2CC(=O)Nc2nc1
• InChI: InChI=1S/C7H5FN2O/c8-5-1-4-2-6(11)10-7(4)9-3-5/h1,3H,2H2,(H,9,10,11)
• InChIKey: LXKVLRLIJKXICE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-1H,2H,3H-pyrrolo[2,3-b]pyridin-2-one
• IUPAC Traditional name: 5-fluoro-1H,3H-pyrrolo[2,3-b]pyridin-2-one
• Synonyms: 5-Fluoro-1H-pyrrolo[2,3-b]pyridin-2(3H)-one; 5-Fluoro-1H-pyrrolo[2,3-b]pyridin-2(3H)-one

Database IDs

• CAS Number: 1190314-85-2
• MDL Number: MFCD12962798
• PubChem SID: 162056441
• PubChem CID: 49761632

CALCULATED PROPERTIES

• Acid pKa: 11.671945
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.59151536
• LogD (pH = 7.4): 0.5915143
• Log P: 0.59153724
• Molar Refractivity: 37.9579 cm^3
• Polarizability: 13.357326 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C7H5FN2O

DETAILS

Sigma Aldrich - ADE001070

Other Notes
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