5-fluoro-6-iodo-1H-pyrrolo[2,3-b]pyridine-4-carboxylic acid

• ChemBase ID: 54415
• Molecular Formular: C8H4FIN2O2
• Molecular Mass: 306.0324332
• Monoisotopic Mass: 305.9301536
• SMILES: c1(c(nc2c(c1C(=O)O)cc[nH]2)I)F
• Canonical SMILES: OC(=O)c1c(F)c(I)nc2c1cc[nH]2
• InChI: InChI=1S/C8H4FIN2O2/c9-5-4(8(13)14)3-1-2-11-7(3)12-6(5)10/h1-2H,(H,11,12)(H,13,14)
• InChIKey: BZYLLSIPXQAKJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-6-iodo-1H-pyrrolo[2,3-b]pyridine-4-carboxylic acid
• IUPAC Traditional name: 5-fluoro-6-iodo-1H-pyrrolo[2,3-b]pyridine-4-carboxylic acid
• Synonyms: 5-Fluoro-6-iodo-1H-pyrrolo[2,3-b]pyridine-4-carboxylic acid; 5-Fluoro-6-iodo-1H-pyrrolo[2,3-b]pyridine-4-carboxylic acid

Database IDs

• CAS Number: 1246088-59-4
• MDL Number: MFCD17171312
• PubChem SID: 162059178
• PubChem CID: 49761643

CALCULATED PROPERTIES

• Acid pKa: 4.3383026
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.79483265
• LogD (pH = 7.4): -0.95116425
• Log P: 1.9836143
• Molar Refractivity: 55.4834 cm^3
• Polarizability: 21.608658 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): C8H4FIN2O2

DETAILS

Sigma Aldrich - ADE001082

Other Notes
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