1-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidine

• ChemBase ID: 69124
• Molecular Formular: C16H24BNO2
• Molecular Mass: 273.17826
• Monoisotopic Mass: 273.19000941
• SMILES: N1(CCCC1)c1ccc(cc1)B1OC(C(O1)(C)C)(C)C
• Canonical SMILES: CC1(C)OB(OC1(C)C)c1ccc(cc1)N1CCCC1
• InChI: InChI=1S/C16H24BNO2/c1-15(2)16(3,4)20-17(19-15)13-7-9-14(10-8-13)18-11-5-6-12-18/h7-10H,5-6,11-12H2,1-4H3
• InChIKey: DWJNNJSONWFVBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 852227-90-8
• MDL Number: MFCD08060504
• PubChem SID: 162034853
• PubChem CID: 18525715

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.4873548
• LogD (pH = 7.4): 4.4903617
• Log P: 4.4904
• Molar Refractivity: 77.6827 cm^3
• Polarizability: 31.785273 Å^3
• Polar Surface Area: 21.7 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 108.5-109.5°C

Safety Information

• Storage Warning: IRRITANT; Toxic/Harmful/Store under Argon
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95+%; 97%