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

• ChemBase ID: 22305
• Molecular Formular: C7H5FN2
• Molecular Mass: 136.1264032
• Monoisotopic Mass: 136.04367639
• SMILES: c12c(cc(cn1)F)cc[nH]2
• Canonical SMILES: Fc1cnc2c(c1)cc[nH]2
• InChI: InChI=1S/C7H5FN2/c8-6-3-5-1-2-9-7(5)10-4-6/h1-4H,(H,9,10)
• InChIKey: BALBNSFYMXBWNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 866319-00-8
• MDL Number: MFCD06659678
• PubChem SID: 160985612
• PubChem CID: 20784462

CALCULATED PROPERTIES

• Acid pKa: 15.364797
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.3644446
• LogD (pH = 7.4): 1.3644987
• Log P: 1.3644993
• Molar Refractivity: 35.1566 cm^3
• Polarizability: 13.636667 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 112-113°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C7H5FN2

DETAILS

Sigma Aldrich - ADE000902

Other Notes
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