tert-butyl 4-{[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl}piperazine-1-carboxylate

• ChemBase ID: 143464
• Molecular Formular: C22H35BN2O4
• Molecular Mass: 402.3353
• Monoisotopic Mass: 402.26898801
• SMILES: B1(OC(C(O1)(C)C)(C)C)c1ccc(cc1)CN1CCN(CC1)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(N1CCN(CC1)Cc1ccc(cc1)B1OC(C(O1)(C)C)(C)C)OC(C)(C)C
• InChI: InChI=1S/C22H35BN2O4/c1-20(2,3)27-19(26)25-14-12-24(13-15-25)16-17-8-10-18(11-9-17)23-28-21(4,5)22(6,7)29-23/h8-11H,12-16H2,1-7H3
• InChIKey: AAEYFMAHSYKHGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-{[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl}piperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-{[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl}piperazine-1-carboxylate
• Synonyms: tert-Butyl 4-(4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzyl)piperazine-1-carboxylate; 4-(4-Boc-piperazinemethyl)phenylboronic acid pinacol ester; 4-(4-(4,4,5,5-四甲基-1,3,2-二氧杂环硼戊烷-2-基)苄基)哌嗪-1-羧酸叔丁酯; 4-(4-Boc-哌嗪甲基)苯基硼酸频哪醇酯

Database IDs

• MDL Number: MFCD16294502
• PubChem SID: 162237683
• PubChem CID: 53216820

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.3297246
• LogD (pH = 7.4): 4.30195
• Log P: 4.3511
• Molar Refractivity: 110.0063 cm^3
• Polarizability: 45.10902 Å^3
• Polar Surface Area: 51.24 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 125-130 °C

Safety Information

• German water hazard class: 2

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C22H35BN2O4

DETAILS

Sigma Aldrich - 721441

Packaging
1 g in glass bottle