5-fluoro-1H-pyrrolo[2,3-b]pyridine-3-carbaldehyde

• ChemBase ID: 44943
• Molecular Formular: C8H5FN2O
• Molecular Mass: 164.1365032
• Monoisotopic Mass: 164.03859101
• SMILES: c1(cnc2c(c1)c(c[nH]2)C=O)F
• Canonical SMILES: Fc1cc2c(C=O)c[nH]c2nc1
• InChI: InChI=1S/C8H5FN2O/c9-6-1-7-5(4-12)2-10-8(7)11-3-6/h1-4H,(H,10,11)
• InChIKey: RPBDGPLCGCJDOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1171920-17-4
• MDL Number: MFCD12922779
• PubChem SID: 162049706
• PubChem CID: 18946738

CALCULATED PROPERTIES

• Acid pKa: 12.604006
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0769917
• LogD (pH = 7.4): 1.076999
• Log P: 1.0770017
• Molar Refractivity: 41.7406 cm^3
• Polarizability: 15.574717 Å^3
• Polar Surface Area: 45.75 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): C8H5FN2O

DETAILS

Sigma Aldrich - ADE001019

Other Notes
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Legal Information
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