tert-butyl 4-{5-chloro-1-[tris(propan-2-yl)silyl]-1H-pyrrolo[2,3-b]pyridin-4-yl}piperazine-1-carboxylate

• ChemBase ID: 23882
• Molecular Formular: C25H41ClN4O2Si
• Molecular Mass: 493.15714
• Monoisotopic Mass: 492.26873078
• SMILES: c1(cnc2c(c1N1CCN(CC1)C(=O)OC(C)(C)C)ccn2[Si](C(C)C)(C(C)C)C(C)C)Cl
• Canonical SMILES: O=C(N1CCN(CC1)c1c(Cl)cnc2c1ccn2[Si](C(C)C)(C(C)C)C(C)C)OC(C)(C)C
• InChI: InChI=1S/C25H41ClN4O2Si/c1-17(2)33(18(3)4,19(5)6)30-11-10-20-22(21(26)16-27-23(20)30)28-12-14-29(15-13-28)24(31)32-25(7,8)9/h10-11,16-19H,12-15H2,1-9H3
• InChIKey: RNSRGCHICRFCED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-{5-chloro-1-[tris(propan-2-yl)silyl]-1H-pyrrolo[2,3-b]pyridin-4-yl}piperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-[5-chloro-1-(triisopropylsilyl)pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate
• Synonyms: tert-Butyl 4-(5-chloro-1-(triisopropylsilyl)-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazine-1-carboxylate; tert-Butyl 4-(5-chloro-1-(triisopropylsilyl)-1H-py rrolo[2,3-b]pyridin-4-yl)piperazine-1-carboxylate; tert-Butyl 4-(5-chloro-1-(triisopropylsilyl)-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazine-1-carboxylate

Database IDs

• CAS Number: 1020056-95-4
• MDL Number: MFCD09965902
• PubChem SID: 160987189
• PubChem CID: 45361778

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.197206
• LogD (pH = 7.4): 5.819461
• Log P: 5.8417
• Molar Refractivity: 135.2105 cm^3
• Polarizability: 54.239014 Å^3
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Empirical Formula (Hill Notation): C25H41ClN4O2Si

DETAILS

Sigma Aldrich - ADE001001

Other Notes
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