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

• ChemBase ID: 51666
• Molecular Formular: C8H5FN2O2
• Molecular Mass: 180.1359032
• Monoisotopic Mass: 180.03350563
• SMILES: c1(cnc2c(c1C(=O)O)cc[nH]2)F
• Canonical SMILES: OC(=O)c1c(F)cnc2c1cc[nH]2
• InChI: InChI=1S/C8H5FN2O2/c9-5-3-11-7-4(1-2-10-7)6(5)8(12)13/h1-3H,(H,10,11)(H,12,13)
• InChIKey: VMFMXSACNCIANC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-1H-pyrrolo[2,3-b]pyridine-4-carboxylic acid
• IUPAC Traditional name: 5-fluoro-1H-pyrrolo[2,3-b]pyridine-4-carboxylic acid
• Synonyms: 5-Fluoro-1H-pyrrolo[2,3-b]pyridine-4-carboxylic acid; 5-Fluoro-1H-pyrrolo[2,3-b]pyridine-4-carboxylic acid

Database IDs

• CAS Number: 1228666-41-8
• MDL Number: MFCD16628251
• PubChem SID: 162056429
• PubChem CID: 49761620

CALCULATED PROPERTIES

• Acid pKa: 4.356213
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.15005615
• LogD (pH = 7.4): -1.8992939
• Log P: 1.0220823
• Molar Refractivity: 42.4128 cm^3
• Polarizability: 16.082495 Å^3
• Polar Surface Area: 65.98 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): C8H5FN2O2

DETAILS

Sigma Aldrich - ADE001058

Other Notes
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