4-chloro-5-fluoro-1H-pyrrolo[2,3-b]pyridine-6-carbaldehyde

• ChemBase ID: 54411
• Molecular Formular: C8H4ClFN2O
• Molecular Mass: 198.5815632
• Monoisotopic Mass: 197.99961866
• SMILES: c1(c(nc2c(c1Cl)cc[nH]2)C=O)F
• Canonical SMILES: O=Cc1nc2[nH]ccc2c(c1F)Cl
• InChI: InChI=1S/C8H4ClFN2O/c9-6-4-1-2-11-8(4)12-5(3-13)7(6)10/h1-3H,(H,11,12)
• InChIKey: QISMYSWHALACQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-5-fluoro-1H-pyrrolo[2,3-b]pyridine-6-carbaldehyde
• IUPAC Traditional name: 4-chloro-5-fluoro-1H-pyrrolo[2,3-b]pyridine-6-carbaldehyde
• Synonyms: 4-Chloro-5-fluoro-1H-pyrrolo[2,3-b]pyridine-6-carbaldehyde; 4-Chloro-5-fluoro-1H-pyrrolo[2,3-b]pyridine-6-carbaldehyde

Database IDs

• CAS Number: 1246088-61-8
• MDL Number: MFCD17171309
• PubChem SID: 162059174
• PubChem CID: 49761641

CALCULATED PROPERTIES

• Acid pKa: 14.164289
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3555887
• LogD (pH = 7.4): 2.3555894
• Log P: 2.3555894
• Molar Refractivity: 46.1602 cm^3
• Polarizability: 17.561422 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): C8H4ClFN2O

DETAILS

Sigma Aldrich - ADE001080

Other Notes
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