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

• ChemBase ID: 290776
• Molecular Formular: C21H34BN3O4
• Molecular Mass: 403.32336
• Monoisotopic Mass: 403.26423698
• SMILES: O=C(N1CCN(c2ncc(B3OC(C)(C)C(C)(C)O3)c(C)c2)CC1)OC(C)(C)C
• Canonical SMILES: O=C(N1CCN(CC1)c1ncc(c(c1)C)B1OC(C(O1)(C)C)(C)C)OC(C)(C)C
• InChI: InChI=1S/C21H34BN3O4/c1-15-13-17(23-14-16(15)22-28-20(5,6)21(7,8)29-22)24-9-11-25(12-10-24)18(26)27-19(2,3)4/h13-14H,9-12H2,1-8H3
• InChIKey: CQYHKQXSKLVNHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-[4-methyl-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-yl]piperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-[4-methyl-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-yl]piperazine-1-carboxylate
• Synonyms: tert-Butyl 4-(4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-yl)piperazine-1-carboxylate

Database IDs

• CAS Number: 1073355-13-1
• PubChem SID: 180676307
• PubChem CID: 46739051

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.8233862
• LogD (pH = 7.4): 4.555404
• Log P: 4.5825
• Molar Refractivity: 109.09 cm^3
• Polarizability: 43.760166 Å^3
• Polar Surface Area: 64.13 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%