tert-butyl 4-[3-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-yl]piperazine-1-carboxylate

• ChemBase ID: 290579
• Molecular Formular: C20H32BN3O4
• Molecular Mass: 389.29678
• Monoisotopic Mass: 389.24858692
• SMILES: O=C(N1CCN(c2ncccc2B2OC(C)(C)C(C)(C)O2)CC1)OC(C)(C)C
• Canonical SMILES: O=C(N1CCN(CC1)c1ncccc1B1OC(C(O1)(C)C)(C)C)OC(C)(C)C
• InChI: InChI=1S/C20H32BN3O4/c1-18(2,3)26-17(25)24-13-11-23(12-14-24)16-15(9-8-10-22-16)21-27-19(4,5)20(6,7)28-21/h8-10H,11-14H2,1-7H3
• InChIKey: XJWOYOCFGJJSHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-[3-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-yl]piperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-[3-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-yl]piperazine-1-carboxylate
• Synonyms: tert-Butyl 4-(3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-yl)piperazine-1-carboxylate; tert-Butyl 4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridyl]piperazine-1-carboxylate; 2-(4-Boc-1-piperazinyl)pyridine-3-boronic acid pinacol ester; 2-(4-Boc-1-哌嗪)吡啶-3-硼酸频哪醇酯

Database IDs

• CAS Number: 1073354-42-3
• MDL Number: MFCD07781131
• PubChem SID: 180676110
• PubChem CID: 44721339

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.8854995
• LogD (pH = 7.4): 4.1114626
• Log P: 4.1153
• Molar Refractivity: 104.0488 cm^3
• Polarizability: 41.9997 Å^3
• Polar Surface Area: 64.13 Å^2
• Rotatable Bonds: 4
• 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+%