2-fluoro-6-(pyrrolidin-1-yl)-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

• ChemBase ID: 51571
• Molecular Formular: C15H22BFN2O2
• Molecular Mass: 292.1567832
• Monoisotopic Mass: 292.17583657
• SMILES: c1c(nc(cc1B1OC(C(O1)(C)C)(C)C)N1CCCC1)F
• Canonical SMILES: Fc1cc(cc(n1)N1CCCC1)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C15H22BFN2O2/c1-14(2)15(3,4)21-16(20-14)11-9-12(17)18-13(10-11)19-7-5-6-8-19/h9-10H,5-8H2,1-4H3
• InChIKey: ZOUXTPYYXXRRDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-6-(pyrrolidin-1-yl)-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
• IUPAC Traditional name: 2-fluoro-6-(pyrrolidin-1-yl)-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
• Synonyms: 2-Fluoro-6-(pyrrolidin-1-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine; 2-Fluoro-6-(pyrrolidin-1-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

Database IDs

• CAS Number: 1309980-28-6
• MDL Number: MFCD15530269
• PubChem SID: 162056334
• PubChem CID: 46318085

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.4738
• LogD (pH = 7.4): 4.4738
• Log P: 4.4738
• Molar Refractivity: 77.0704 cm^3
• Polarizability: 30.55161 Å^3
• Polar Surface Area: 34.59 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C15H22BFN2O2

DETAILS

Sigma Aldrich - ADE000111

Other Notes
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