tert-butyl 4-[5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-yl]piperazine-1-carboxylate

• ChemBase ID: 16259
• Molecular Formular: C20H32BN3O4
• Molecular Mass: 389.29678
• Monoisotopic Mass: 389.24858692
• SMILES: c1(cnc(cc1)N1CCN(CC1)C(=O)OC(C)(C)C)B1OC(C(O1)(C)C)(C)C
• Canonical SMILES: O=C(N1CCN(CC1)c1ccc(cn1)B1OC(C(O1)(C)C)(C)C)OC(C)(C)C
• InChI: InChI=1S/C20H32BN3O4/c1-18(2,3)26-17(25)24-12-10-23(11-13-24)16-9-8-15(14-22-16)21-27-19(4,5)20(6,7)28-21/h8-9,14H,10-13H2,1-7H3
• InChIKey: JWUBVPJWWYYRLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-[5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-yl]piperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-[5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-yl]piperazine-1-carboxylate
• Synonyms: 4-(5-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-yl)-1-Boc-piperazine; 6-(4-Boc-piperazin-1-yl)pyridine-3-boronic acid pinacol ester; tert-butyl 4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]tetrahydro-1(2H)-pyrazinecarboxylate; tert-Butyl 4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridyl]piperazine-1-carboxylate; 6-(4-Boc-1-piperazinyl)pyridine-3-boronic acid pinacol ester; 4-[5-(4,4,5,5-Tetramethyl-[1,3,2]dioxaborolan-2-yl -piperazine-1-carboxylic acid tert-butyl ester; tert-Butyl 4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-yl]piperazine-1-carboxylate; 6-[4-(tert-Butoxycarbonyl)piperazin-1-yl]pyridine-3-boronic acid, pinacol ester 97%; 4-[5-(4,4,5,5-Tetramethyl-[1,3,2]dioxaborolan-2-yl)-pyridin-2-yl]-piperazine-1-carboxylic acid tert-butyl ester; TERT-BUTYL 4-[5-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)PYRIDIN-2-YL]PIPERAZINE-1-CARBOXYLATE; 4-(5-(4,4,5,5-四甲基-1,3,2-二氧硼戊环-2-基)哌啶-2-基]哌嗪-1-羧酸叔丁酯; 6-(4-叔丁氧羰基哌嗪-1-基)吡啶-3-硼酸频哪醇酯; 6-(4-Boc-1-哌嗪基)吡啶-3-硼酸频哪醇酯

Database IDs

• CAS Number: 496786-98-2
• MDL Number: MFCD04039875
• PubChem SID: 24884030; 160979566
• PubChem CID: 16217947

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.933003
• LogD (pH = 7.4): 4.112435
• Log P: 4.1153
• Molar Refractivity: 104.0488 cm^3
• Polarizability: 41.998352 Å^3
• Polar Surface Area: 64.13 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 164.5-164.9°C; 165-169 °C; 165-169°C

Safety Information

• Storage Warning: IRRITANT; Irritant/Store under Argon
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 96%; 97%; 98%; 99%
• Empirical Formula (Hill Notation): C20H32BN3O4

DETAILS

Sigma Aldrich - 654337

Packaging
1, 5 g in glass bottle