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

• ChemBase ID: 810314
• Molecular Formular: C18H28BN3O4
• Molecular Mass: 361.24362
• Monoisotopic Mass: 361.21728679
• SMILES: CC1(C)OB(OC1(C)C)c1cnc(cc1)N1CCN(CC1)C(=O)OCC
• Canonical SMILES: CCOC(=O)N1CCN(CC1)c1ccc(cn1)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C18H28BN3O4/c1-6-24-16(23)22-11-9-21(10-12-22)15-8-7-14(13-20-15)19-25-17(2,3)18(4,5)26-19/h7-8,13H,6,9-12H2,1-5H3
• InChIKey: XKCNZNSTOYPVDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-[5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-yl]piperazine-1-carboxylate
• IUPAC Traditional name: ethyl 4-[5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-yl]piperazine-1-carboxylate
• Synonyms: 6-(4-(ETHOXYCARBONYL)PIPERAZIN-1-YL)PYRIDINE-3-BORONIC ACID PINACOL ESTER

Database IDs

• CAS Number: 1073354-26-3

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.441703
• LogD (pH = 7.4): 3.6211348
• Log P: 3.624
• Molar Refractivity: 94.9918 cm^3
• Polarizability: 38.32347 Å^3
• Polar Surface Area: 64.13 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%