1-{[3-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl}pyrrolidine

• ChemBase ID: 78591
• Molecular Formular: C17H26BNO2
• Molecular Mass: 287.20484
• Monoisotopic Mass: 287.20565948
• SMILES: O1C(C(OB1c1cc(ccc1)CN1CCCC1)(C)C)(C)C
• Canonical SMILES: CC1(C)OB(OC1(C)C)c1cccc(c1)CN1CCCC1
• InChI: InChI=1S/C17H26BNO2/c1-16(2)17(3,4)21-18(20-16)15-9-7-8-14(12-15)13-19-10-5-6-11-19/h7-9,12H,5-6,10-11,13H2,1-4H3
• InChIKey: AKQLICZDOCQKRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[3-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl}pyrrolidine
• IUPAC Traditional name: 1-{[3-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl}pyrrolidine
• Synonyms: 1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzyl]pyrrolidine; 1-(3-(4,4,5,5-TetraMethyl-1,3,2-dioxaborolan-2-yl)benzyl)pyrrolidine; 1-[3-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)benzyl]pyrrolidine; 3-[(Pyrrolidin-1-yl)methyl]benzeneboronic acid, pinacol ester 97%

Database IDs

• CAS Number: 884507-45-3
• MDL Number: MFCD08741425
• PubChem SID: 162043354
• PubChem CID: 18525872

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.1422789
• LogD (pH = 7.4): 2.947084
• Log P: 4.1129
• Molar Refractivity: 81.7968 cm^3
• Polarizability: 34.023197 Å^3
• Polar Surface Area: 21.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Corrosive/Toxic

Product Information

• Purity: 97%