5-bromo-3-iodo-1-[tris(propan-2-yl)silyl]-1H-pyrrolo[2,3-b]pyridine

• ChemBase ID: 23805
• Molecular Formular: C16H24BrIN2Si
• Molecular Mass: 479.26913
• Monoisotopic Mass: 477.99368531
• SMILES: c1(cnc2c(c1)c(cn2[Si](C(C)C)(C(C)C)C(C)C)I)Br
• Canonical SMILES: Brc1cnc2c(c1)c(I)cn2[Si](C(C)C)(C(C)C)C(C)C
• InChI: InChI=1S/C16H24BrIN2Si/c1-10(2)21(11(3)4,12(5)6)20-9-15(18)14-7-13(17)8-19-16(14)20/h7-12H,1-6H3
• InChIKey: HLOOLAJLGYWXQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-3-iodo-1-[tris(propan-2-yl)silyl]-1H-pyrrolo[2,3-b]pyridine
• IUPAC Traditional name: 5-bromo-3-iodo-1-(triisopropylsilyl)pyrrolo[2,3-b]pyridine
• Synonyms: 5-Bromo-3-iodo-1-triisopropylsilanyl-1H-pyrrolo[2,3-b]pyridine; 5-Bromo-3-iodo-1-triisopropylsilanyl-1H-pyrrolo[2,3-b]pyridine

Database IDs

• CAS Number: 875639-49-9
• MDL Number: MFCD08741530
• PubChem SID: 160987112
• PubChem CID: 24229231

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 6.277743
• LogD (pH = 7.4): 6.277898
• Log P: 6.2779
• Molar Refractivity: 101.2119 cm^3
• Polarizability: 41.341984 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Empirical Formula (Hill Notation): C16H24BrIN2Si

DETAILS

Sigma Aldrich - ADE000913

Other Notes
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