5-fluoro-4-(prop-2-en-1-yl)-1H-pyrrolo[2,3-b]pyridine

• ChemBase ID: 51663
• Molecular Formular: C10H9FN2
• Molecular Mass: 176.1902632
• Monoisotopic Mass: 176.07497652
• SMILES: c1(cnc2c(c1CC=C)cc[nH]2)F
• Canonical SMILES: C=CCc1c(F)cnc2c1cc[nH]2
• InChI: InChI=1S/C10H9FN2/c1-2-3-7-8-4-5-12-10(8)13-6-9(7)11/h2,4-6H,1,3H2,(H,12,13)
• InChIKey: HEFTUUKTEVFJJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-4-(prop-2-en-1-yl)-1H-pyrrolo[2,3-b]pyridine
• IUPAC Traditional name: 5-fluoro-4-(prop-2-en-1-yl)-1H-pyrrolo[2,3-b]pyridine
• Synonyms: 4-Allyl-5-fluoro-1H-pyrrolo[2,3-b]pyridine; 4-Allyl-5-fluoro-1H-pyrrolo[2,3-b]pyridine

Database IDs

• CAS Number: 1228665-89-1
• MDL Number: MFCD16628248
• PubChem SID: 162056426
• PubChem CID: 49761617

CALCULATED PROPERTIES

• Acid pKa: 15.182653
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.463028
• LogD (pH = 7.4): 2.4630697
• Log P: 2.4630702
• Molar Refractivity: 49.4439 cm^3
• Polarizability: 18.90598 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Empirical Formula (Hill Notation): C10H9FN2

DETAILS

Sigma Aldrich - ADE001055

Other Notes
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