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

• ChemBase ID: 54450
• Molecular Formular: C18H29BrN2Si
• Molecular Mass: 381.42576
• Monoisotopic Mass: 380.12833747
• SMILES: c1(cnc2c(c1)cc(n2[Si](C(C)C)(C(C)C)C(C)C)CC)Br
• Canonical SMILES: CCc1cc2c(n1[Si](C(C)C)(C(C)C)C(C)C)ncc(c2)Br
• InChI: InChI=1S/C18H29BrN2Si/c1-8-17-10-15-9-16(19)11-20-18(15)21(17)22(12(2)3,13(4)5)14(6)7/h9-14H,8H2,1-7H3
• InChIKey: BRXNKZKAHYEJCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1246088-36-7
• MDL Number: MFCD17171321
• PubChem SID: 162059213
• PubChem CID: 49761635

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.7696457
• LogD (pH = 7.4): 5.7703905
• Log P: 5.7704
• Molar Refractivity: 97.5231 cm^3
• Polarizability: 39.750385 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Empirical Formula (Hill Notation): C18H29BrN2Si

DETAILS

Sigma Aldrich - ADE001074

Other Notes
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