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

• ChemBase ID: 54495
• Molecular Formular: C9H6FIN2O2
• Molecular Mass: 320.0590132
• Monoisotopic Mass: 319.94580366
• SMILES: c1(c(nc2c(c1C(=O)OC)cc[nH]2)I)F
• Canonical SMILES: COC(=O)c1c(F)c(I)nc2c1cc[nH]2
• InChI: InChI=1S/C9H6FIN2O2/c1-15-9(14)5-4-2-3-12-8(4)13-7(11)6(5)10/h2-3H,1H3,(H,12,13)
• InChIKey: XTUBBAZQFJOUEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-fluoro-6-iodo-1H-pyrrolo[2,3-b]pyridine-4-carboxylate
• IUPAC Traditional name: methyl 5-fluoro-6-iodo-1H-pyrrolo[2,3-b]pyridine-4-carboxylate
• Synonyms: Methyl 5-fluoro-6-iodo-1H-pyrrolo[2,3-b]pyridine-4-carboxylate; Methyl 5-fluoro-6-iodo-1H-pyrrolo[2,3-b]pyridine-4-carboxylate

Database IDs

• MDL Number: MFCD18374131
• PubChem SID: 162059258
• PubChem CID: 50989111

CALCULATED PROPERTIES

• Acid pKa: 14.074833
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3295085
• LogD (pH = 7.4): 2.3295083
• Log P: 2.3295085
• Molar Refractivity: 60.2525 cm^3
• Polarizability: 23.610077 Å^3
• Polar Surface Area: 54.98 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): C9H6FIN2O2

DETAILS

Sigma Aldrich - ADE001096

Other Notes
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