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

• ChemBase ID: 65183
• Molecular Formular: C7H5FN2
• Molecular Mass: 136.1264032
• Monoisotopic Mass: 136.04367639
• SMILES: c1cnc2[nH]ccc2c1F
• Canonical SMILES: Fc1ccnc2c1cc[nH]2
• InChI: InChI=1S/C7H5FN2/c8-6-2-4-10-7-5(6)1-3-9-7/h1-4H,(H,9,10)
• InChIKey: YZTWCWYRUCKWDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-1H-pyrrolo[2,3-b]pyridine
• IUPAC Traditional name: 4-fluoro-1H-pyrrolo[2,3-b]pyridine
• Synonyms: 4-Fluoro-1H-pyrrolo[2,3-b]pyridine; 4-Fluoro-1H-pyrrolo[2,3-b]pyridine; 4-Fluoro-7-azaindole

Database IDs

• CAS Number: 640735-23-5
• MDL Number: MFCD08272231
• PubChem SID: 162030922
• PubChem CID: 11297998

CALCULATED PROPERTIES

• Acid pKa: 13.689405
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.3567213
• LogD (pH = 7.4): 1.3644001
• Log P: 1.3644993
• Molar Refractivity: 35.1566 cm^3
• Polarizability: 13.640715 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate; Methanol; THF
• Apperance: Off-White to Pale Yellow Solid
• Melting Point: 103-105°C

Safety Information

• Storage Condition: Refrigerator
• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 96%; 97%