1-{[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl}-2,5-dihydro-1H-pyrrole-2,5-dione

• ChemBase ID: 298092
• Molecular Formular: C17H20BNO4
• Molecular Mass: 313.156
• Monoisotopic Mass: 313.14853853
• SMILES: B1(OC(C(O1)(C)C)(C)C)c1ccc(cc1)CN1C(=O)C=CC1=O
• Canonical SMILES: O=C1C=CC(=O)N1Cc1ccc(cc1)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C17H20BNO4/c1-16(2)17(3,4)23-18(22-16)13-7-5-12(6-8-13)11-19-14(20)9-10-15(19)21/h5-10H,11H2,1-4H3
• InChIKey: DROVAVNVMSFFHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl}-2,5-dihydro-1H-pyrrole-2,5-dione
• IUPAC Traditional name: 1-{[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl}pyrrole-2,5-dione
• Synonyms: N-[4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)benzyl]maleimide; 4-(Maleimidomethyl)benzeneboronic acid pinacol ester; 4-(N-马来酰亚胺基甲基)苯硼酸频哪酯

Database IDs

• MDL Number: MFCD18827482
• PubChem SID: 180683623
• PubChem CID: 71306538

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.2207
• LogD (pH = 7.4): 3.2207
• Log P: 3.2207
• Molar Refractivity: 82.5158 cm^3
• Polarizability: 33.517147 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 95%