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

• ChemBase ID: 77227
• Molecular Formular: C21H33BN2O4
• Molecular Mass: 388.30872
• Monoisotopic Mass: 388.25333795
• SMILES: N1(c2ccc(cc2)B2OC(C(O2)(C)C)(C)C)CCN(CC1)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(N1CCN(CC1)c1ccc(cc1)B1OC(C(O1)(C)C)(C)C)OC(C)(C)C
• InChI: InChI=1S/C21H33BN2O4/c1-19(2,3)26-18(25)24-14-12-23(13-15-24)17-10-8-16(9-11-17)22-27-20(4,5)21(6,7)28-22/h8-11H,12-15H2,1-7H3
• InChIKey: ZMAVVXGWEHZLDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine-1-carboxylate
• Synonyms: tert-butyl 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine-1-carboxylate; 4-(N-tert-Butoxycarbonylpiperazine)benzeneboronic acid pinacol ester; 4-(Piperazin-1-yl)benzeneboronic acid pinacol ester, N4-BOC protected 90%; 4-(4-TERT-BUTOXYCARBONYLPIPERAZINYL)PHENYLBORONIC ACID, PINACOL ESTER

Database IDs

• CAS Number: 470478-90-1
• MDL Number: MFCD06411544
• PubChem SID: 162042100
• PubChem CID: 2795514

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.7285404
• LogD (pH = 7.4): 4.728599
• Log P: 4.7286
• Molar Refractivity: 105.8922 cm^3
• Polarizability: 42.885036 Å^3
• Polar Surface Area: 51.24 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 156-158°C

Safety Information

• Storage Warning: Harmful/Toxic

Product Information

• Purity: 90%; 98%