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

• ChemBase ID: 92223
• Molecular Formular: C17H26BNO2
• Molecular Mass: 287.20484
• Monoisotopic Mass: 287.20565948
• SMILES: O1C(C(C)(OB1c1ccc(cc1)CN1CCCC1)C)(C)C
• Canonical SMILES: CC1(C)OB(OC1(C)C)c1ccc(cc1)CN1CCCC1
• InChI: InChI=1S/C17H26BNO2/c1-16(2)17(3,4)21-18(20-16)15-9-7-14(8-10-15)13-19-11-5-6-12-19/h7-10H,5-6,11-13H2,1-4H3
• InChIKey: AGSIDMRVRGPBIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl}pyrrolidine
• IUPAC Traditional name: 1-{[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl}pyrrolidine
• Synonyms: 1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzyl]pyrrolidine; 1-[4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)benzyl]pyrrolidine; 4-(Pyrrolidin-1-ylmethyl)benzeneboronic acid, pinacol ester 97%; 4-(1-Pyrroldinylmethyl)benzeneboronic acid pinacol ester; 4-(1-吡咯基甲基)苯硼酸频哪醇酯

Database IDs

• CAS Number: 884507-39-5
• MDL Number: MFCD08690299
• PubChem SID: 162078921
• PubChem CID: 18525868

CALCULATED PROPERTIES

• Log P: 4.1129
• Molar Refractivity: 81.7968 cm^3
• Polarizability: 34.023144 Å^3
• Polar Surface Area: 21.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.76531035
• LogD (pH = 7.4): 2.4806073

PROPERTIES

Physical Property

• Melting Point: 45-50°C

Safety Information

• Storage Warning: Corrosive
• TSCA Listed: 否

Product Information

• Purity: 97%