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

• ChemBase ID: 77977
• Molecular Formular: C20H32BN3O4
• Molecular Mass: 389.29678
• Monoisotopic Mass: 389.24858692
• SMILES: n1ccc(cc1N1CCN(CC1)C(=O)OC(C)(C)C)B1OC(C(O1)(C)C)(C)C
• Canonical SMILES: O=C(N1CCN(CC1)c1nccc(c1)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)16-14-15(8-9-22-16)21-27-19(4,5)20(6,7)28-21/h8-9,14H,10-13H2,1-7H3
• InChIKey: NQBNJXYYAKBREJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-yl]piperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-yl]piperazine-1-carboxylate
• Synonyms: 2-(4-tert-Butoxycarbonylpiperazin-1-yl)pyridine-4-boronic acid, pinacol ester; 2-[4-(tert-Butoxycarbonyl)piperazin-1-yl]-4-(4,4,5,5-tetramethyl,1,3,2-dioxaborolan-2-yl)pyridine; 2-[4-(tert-Butoxycarbonyl)piperazin-1-yl]pyridine-4-boronic acid, pinacol ester

Database IDs

• CAS Number: 936250-21-4
• MDL Number: MFCD06797996
• PubChem SID: 162042816
• PubChem CID: 17998916

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.106903
• LogD (pH = 7.4): 4.1151934
• Log P: 4.1153
• Molar Refractivity: 104.0488 cm^3
• Polarizability: 41.999786 Å^3
• Polar Surface Area: 64.13 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 138-139.5°C

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold

Product Information

• Purity: 97%; 98%