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

• ChemBase ID: 23880
• Molecular Formular: C22H36BClN2O2Si
• Molecular Mass: 434.88294
• Monoisotopic Mass: 434.23276301
• SMILES: c1(cnc2c(c1B1OC(C(O1)(C)C)(C)C)ccn2[Si](C(C)C)(C(C)C)C(C)C)Cl
• Canonical SMILES: Clc1cnc2c(c1B1OC(C(O1)(C)C)(C)C)ccn2[Si](C(C)C)(C(C)C)C(C)C
• InChI: InChI=1S/C22H36BClN2O2Si/c1-14(2)29(15(3)4,16(5)6)26-12-11-17-19(18(24)13-25-20(17)26)23-27-21(7,8)22(9,10)28-23/h11-16H,1-10H3
• InChIKey: SDKUECRBPCPNKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[tris(propan-2-yl)silyl]-1H-pyrrolo[2,3-b]pyridine
• IUPAC Traditional name: 5-chloro-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(triisopropylsilyl)pyrrolo[2,3-b]pyridine
• Synonyms: 5-Chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(triisopropylsilyl)-1H-pyrrolo[2,3-b]pyridine; 5-Chloro-4-(4,4,5,5-tetramethyl-[1,3,2]dioxaborola n-2-yl)-1-triisopropylsilanyl-1H-pyrrolo[2,3-b]pyr; 5-Chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(triisopropylsilyl)-1H-pyrrolo[2,3-b]pyridine

Database IDs

• CAS Number: 1072152-34-1
• MDL Number: MFCD09965900
• PubChem SID: 160987187
• PubChem CID: 45361777

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 6.867298
• LogD (pH = 7.4): 6.8673
• Log P: 6.8673
• Molar Refractivity: 114.6865 cm^3
• Polarizability: 49.045246 Å^3
• Polar Surface Area: 36.28 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): C22H36BClN2O2Si

DETAILS

Sigma Aldrich - ADE000999

Other Notes
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