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

• ChemBase ID: 51638
• Molecular Formular: C17H27FN2O3Si
• Molecular Mass: 354.4917832
• Monoisotopic Mass: 354.17749749
• SMILES: c1(c(nc(cc1)N1CCC(C1)CO[Si](C(C)(C)C)(C)C)F)C(=O)O
• Canonical SMILES: OC(=O)c1ccc(nc1F)N1CCC(C1)CO[Si](C(C)(C)C)(C)C
• InChI: InChI=1S/C17H27FN2O3Si/c1-17(2,3)24(4,5)23-11-12-8-9-20(10-12)14-7-6-13(16(21)22)15(18)19-14/h6-7,12H,8-11H2,1-5H3,(H,21,22)
• InChIKey: CFUCDNWBSUCSFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1228666-21-4
• MDL Number: MFCD15530309
• PubChem SID: 162056401
• PubChem CID: 46318172

CALCULATED PROPERTIES

• Acid pKa: 4.611054
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.0589025
• LogD (pH = 7.4): 1.2626365
• Log P: 3.9999
• Molar Refractivity: 90.8211 cm^3
• Polarizability: 35.778168 Å^3
• Polar Surface Area: 62.66 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C17H27FN2O3Si

DETAILS

Sigma Aldrich - ADE000827

Other Notes
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