2-{4-[5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperazin-1-yl}ethan-1-ol

• ChemBase ID: 807361
• Molecular Formular: C16H27BN4O3
• Molecular Mass: 334.22158
• Monoisotopic Mass: 334.21762114
• SMILES: C(CN1CCN(CC1)c1ncc(cn1)B1OC(C(O1)(C)C)(C)C)O
• Canonical SMILES: OCCN1CCN(CC1)c1ncc(cn1)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C16H27BN4O3/c1-15(2)16(3,4)24-17(23-15)13-11-18-14(19-12-13)21-7-5-20(6-8-21)9-10-22/h11-12,22H,5-10H2,1-4H3
• InChIKey: RDRHEYJFNAAXET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperazin-1-yl}ethan-1-ol
• IUPAC Traditional name: 2-{4-[5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperazin-1-yl}ethanol
• Synonyms: 2-(4-[5-(4,4,5,5-TETRAMETHYL-[1,3,2]DIOXABOROLAN-2-YL)-PYRIMIDIN-2-YL]-PIPERAZIN-1-YL)-ETHANOL

Database IDs

• CAS Number: 1160790-46-4

CALCULATED PROPERTIES

• Acid pKa: 15.593097
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 0.2582021
• LogD (pH = 7.4): 1.6244575
• Log P: 1.7701
• Molar Refractivity: 89.0944 cm^3
• Polarizability: 35.831882 Å^3
• Polar Surface Area: 70.95 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%