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

• ChemBase ID: 297824
• Molecular Formular: C22H35BN2O4
• Molecular Mass: 402.3353
• Monoisotopic Mass: 402.26898801
• SMILES: B1(OC(C(O1)(C)C)(C)C)c1ccc(cc1)CN1CCN(CC1)CC(C)(C)OC=O
• Canonical SMILES: O=COC(CN1CCN(CC1)Cc1ccc(cc1)B1OC(C(O1)(C)C)(C)C)(C)C
• InChI: InChI=1S/C22H35BN2O4/c1-20(2,27-17-26)16-25-13-11-24(12-14-25)15-18-7-9-19(10-8-18)23-28-21(3,4)22(5,6)29-23/h7-10,17H,11-16H2,1-6H3
• InChIKey: XTYVAYBLEVFDBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-1-(4-{[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl}piperazin-1-yl)propan-2-yl formate
• IUPAC Traditional name: 2-methyl-1-(4-{[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl}piperazin-1-yl)propan-2-yl formate
• Synonyms: 4-(4-Boc-1-piperazinylmethyl)benzeneboronic acid pinacol ester; 4-(4-Boc-1-哌嗪甲基)苯硼酸频哪醇酯

Database IDs

• MDL Number: MFCD16294502
• PubChem SID: 180683355
• PubChem CID: 73995238

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.1762693
• LogD (pH = 7.4): 2.9617143
• Log P: 3.6645
• Molar Refractivity: 110.3162 cm^3
• Polarizability: 45.501072 Å^3
• Polar Surface Area: 51.24 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 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%