4-chloro-1-[tris(propan-2-yl)silyl]-1H-pyrrolo[2,3-b]pyridine

• ChemBase ID: 23846
• Molecular Formular: C16H25ClN2Si
• Molecular Mass: 308.9216
• Monoisotopic Mass: 308.14755302
• SMILES: c1cnc2c(c1Cl)ccn2[Si](C(C)C)(C(C)C)C(C)C
• Canonical SMILES: CC([Si](n1ccc2c1nccc2Cl)(C(C)C)C(C)C)C
• InChI: InChI=1S/C16H25ClN2Si/c1-11(2)20(12(3)4,13(5)6)19-10-8-14-15(17)7-9-18-16(14)19/h7-13H,1-6H3
• InChIKey: HSMLARVFJADZQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-1-[tris(propan-2-yl)silyl]-1H-pyrrolo[2,3-b]pyridine
• IUPAC Traditional name: 4-chloro-1-(triisopropylsilyl)pyrrolo[2,3-b]pyridine
• Synonyms: 4-Chloro-1-(triisopropylsilyl)-1H-pyrrolo[2,3-b]pyridine; 4-Chloro-1-(triisopropylsilyl)-1H-pyrrolo[2,3-b]pyridine

Database IDs

• CAS Number: 651744-48-8
• MDL Number: MFCD09763673
• PubChem SID: 160987153
• PubChem CID: 11438272

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.0102305
• LogD (pH = 7.4): 5.0134587
• Log P: 5.0135
• Molar Refractivity: 85.0314 cm^3
• Polarizability: 35.36656 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): C16H25ClN2Si

DETAILS

Sigma Aldrich - ADE000958

Other Notes
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