2-(3-{[(tert-butyldimethylsilyl)oxy]methyl}pyrrolidin-1-yl)-6-(pyrrolidin-1-yl)pyridine

• ChemBase ID: 51640
• Molecular Formular: C20H35N3OSi
• Molecular Mass: 361.5969
• Monoisotopic Mass: 361.25493929
• SMILES: c1c(nc(cc1)N1CCC(C1)CO[Si](C(C)(C)C)(C)C)N1CCCC1
• Canonical SMILES: C[Si](C(C)(C)C)(OCC1CCN(C1)c1cccc(n1)N1CCCC1)C
• InChI: InChI=1S/C20H35N3OSi/c1-20(2,3)25(4,5)24-16-17-11-14-23(15-17)19-10-8-9-18(21-19)22-12-6-7-13-22/h8-10,17H,6-7,11-16H2,1-5H3
• InChIKey: XHCUJXRZIPZOMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-{[(tert-butyldimethylsilyl)oxy]methyl}pyrrolidin-1-yl)-6-(pyrrolidin-1-yl)pyridine
• IUPAC Traditional name: 2-(3-{[(tert-butyldimethylsilyl)oxy]methyl}pyrrolidin-1-yl)-6-(pyrrolidin-1-yl)pyridine
• Synonyms: 2-(3-((tert-Butyldimethylsilyloxy)methyl)pyrrolidin-1-yl)-6-(pyrrolidin-1-yl)pyridine; 2-(3-((tert-Butyldimethylsilyloxy)methyl)-pyrrolidin-1-yl)-6-(pyrrolidin-1-yl)pyridine; 2-(3-((tert-Butyldimethylsilyloxy)methyl)pyrrolidin-1-yl)-6-(pyrrolidin-1-yl)pyridine

Database IDs

• CAS Number: 1228666-52-1
• MDL Number: MFCD15530311
• PubChem SID: 162056403
• PubChem CID: 46318174

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.9743834
• LogD (pH = 7.4): 4.530116
• Log P: 5.1759
• Molar Refractivity: 104.6169 cm^3
• Polarizability: 41.499725 Å^3
• Polar Surface Area: 28.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C20H35N3OSi

DETAILS

Sigma Aldrich - ADE000829

Other Notes
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