5-bromo-2-ethyl-3-iodo-1H-pyrrolo[2,3-b]pyridine

• ChemBase ID: 51671
• Molecular Formular: C9H8BrIN2
• Molecular Mass: 350.98169
• Monoisotopic Mass: 349.89155827
• SMILES: c1(cnc2c(c1)c(c([nH]2)CC)I)Br
• Canonical SMILES: CCc1[nH]c2c(c1I)cc(cn2)Br
• InChI: InChI=1S/C9H8BrIN2/c1-2-7-8(11)6-3-5(10)4-12-9(6)13-7/h3-4H,2H2,1H3,(H,12,13)
• InChIKey: GMOQJMWSCLYUJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-ethyl-3-iodo-1H-pyrrolo[2,3-b]pyridine
• IUPAC Traditional name: 5-bromo-2-ethyl-3-iodo-1H-pyrrolo[2,3-b]pyridine
• Synonyms: 5-Bromo-2-ethyl-3-iodo-1H-pyrrolo[2,3-b]pyridine; 5-Bromo-2-ethyl-3-iodo-1H-pyrrolo[2,3-b]pyridine

Database IDs

• CAS Number: 1228666-12-3
• MDL Number: MFCD16628255
• PubChem SID: 162056434
• PubChem CID: 49761625

CALCULATED PROPERTIES

• Acid pKa: 14.251401
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.6414824
• LogD (pH = 7.4): 3.641577
• Log P: 3.6415782
• Molar Refractivity: 65.5992 cm^3
• Polarizability: 25.697353 Å^3
• Polar Surface Area: 28.68 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): C9H8BrIN2

DETAILS

Sigma Aldrich - ADE001063

Other Notes
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