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

• ChemBase ID: 68333
• Molecular Formular: C7H3BrClIN2
• Molecular Mass: 357.37359
• Monoisotopic Mass: 355.82128579
• SMILES: c12c(c(c(cn1)Br)Cl)c(c[nH]2)I
• Canonical SMILES: Brc1cnc2c(c1Cl)c(I)c[nH]2
• InChI: InChI=1S/C7H3BrClIN2/c8-3-1-11-7-5(6(3)9)4(10)2-12-7/h1-2H,(H,11,12)
• InChIKey: FJYALTXITHNDAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-4-chloro-3-iodo-1H-pyrrolo[2,3-b]pyridine
• IUPAC Traditional name: 5-bromo-4-chloro-3-iodo-1H-pyrrolo[2,3-b]pyridine
• Synonyms: 5-Bromo-4-chloro-3-iodo-1H-pyrrolo[2,3-b]pyridine

Database IDs

• CAS Number: 1092579-75-3
• MDL Number: MFCD13193525
• PubChem SID: 162034064
• PubChem CID: 56965727

CALCULATED PROPERTIES

• Acid pKa: 12.903498
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.5235288
• LogD (pH = 7.4): 3.5235379
• Log P: 3.5235393
• Molar Refractivity: 60.7303 cm^3
• Polarizability: 24.233618 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

• Purity: 95+%