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

• ChemBase ID: 806374
• Molecular Formular: C21H34BN3O4
• Molecular Mass: 403.32336
• Monoisotopic Mass: 403.26423698
• SMILES: CC1(C)OB(OC1(C)C)c1cc(c(nc1)N1CCN(CC1)C(=O)OC(C)(C)C)C
• Canonical SMILES: O=C(N1CCN(CC1)c1ncc(cc1C)B1OC(C(O1)(C)C)(C)C)OC(C)(C)C
• InChI: InChI=1S/C21H34BN3O4/c1-15-13-16(22-28-20(5,6)21(7,8)29-22)14-23-17(15)24-9-11-25(12-10-24)18(26)27-19(2,3)4/h13-14H,9-12H2,1-8H3
• InChIKey: OQIMQZMFVHOVSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-[3-methyl-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-yl]piperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-[3-methyl-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-yl]piperazine-1-carboxylate
• Synonyms: 2-(4-BOC-PIPERAZIN-1-YL)-3-METHYLPYRIDINE-5-BORONIC ACID PINACOL ESTER

Database IDs

• CAS Number: 1073354-54-7

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.188528
• LogD (pH = 7.4): 4.574314
• Log P: 4.5825
• Molar Refractivity: 109.09 cm^3
• Polarizability: 43.76135 Å^3
• Polar Surface Area: 64.13 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%