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

• ChemBase ID: 51677
• Molecular Formular: C7H3ClFIN2
• Molecular Mass: 296.4679932
• Monoisotopic Mass: 295.90135201
• SMILES: c1(c(nc2c(c1Cl)cc[nH]2)I)F
• Canonical SMILES: Ic1nc2[nH]ccc2c(c1F)Cl
• InChI: InChI=1S/C7H3ClFIN2/c8-4-3-1-2-11-7(3)12-6(10)5(4)9/h1-2H,(H,11,12)
• InChIKey: RJMPUPGWZJBCAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1228665-91-5
• MDL Number: MFCD16628261
• PubChem SID: 162056440
• PubChem CID: 49761631

CALCULATED PROPERTIES

• Acid pKa: 14.143665
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.9300761
• LogD (pH = 7.4): 2.9300761
• Log P: 2.9300761
• Molar Refractivity: 53.032 cm^3
• Polarizability: 21.08918 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Empirical Formula (Hill Notation): C7H3ClFIN2

DETAILS

Sigma Aldrich - ADE001069

Other Notes
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