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

• ChemBase ID: 63484
• Molecular Formular: C7H5FN2O
• Molecular Mass: 152.1258032
• Monoisotopic Mass: 152.03859101
• SMILES: c12NC(=O)Cc1c(F)ccn2
• Canonical SMILES: O=C1Nc2c(C1)c(F)ccn2
• InChI: InChI=1S/C7H5FN2O/c8-5-1-2-9-7-4(5)3-6(11)10-7/h1-2H,3H2,(H,9,10,11)
• InChIKey: CNWDXMBVANPUCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-1H,2H,3H-pyrrolo[2,3-b]pyridin-2-one
• IUPAC Traditional name: 4-fluoro-1H,3H-pyrrolo[2,3-b]pyridin-2-one
• Synonyms: 4-Fluoro-1H-pyrrolo[2,3-b]pyridin-2(3H)-one

Database IDs

• CAS Number: 956460-93-8
• MDL Number: MFCD12923876
• PubChem SID: 162029223
• PubChem CID: 57416920

CALCULATED PROPERTIES

• Acid pKa: 11.238578
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.5871917
• LogD (pH = 7.4): 0.5914198
• Log P: 0.59153724
• Molar Refractivity: 37.9579 cm^3
• Polarizability: 13.355449 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%