2-(piperidin-1-yl)-5-[(tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]pyrimidine

• ChemBase ID: 800730
• Molecular Formular: C16H26BN3O2
• Molecular Mass: 303.20754
• Monoisotopic Mass: 303.21180749
• SMILES: O1B(OC(C1(C)C)(C)C)Cc1cnc(nc1)N1CCCCC1
• Canonical SMILES: CC1(C)OB(OC1(C)C)Cc1cnc(nc1)N1CCCCC1
• InChI: InChI=1S/C16H26BN3O2/c1-15(2)16(3,4)22-17(21-15)10-13-11-18-14(19-12-13)20-8-6-5-7-9-20/h11-12H,5-10H2,1-4H3
• InChIKey: JVJSXJVCPGQHDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(piperidin-1-yl)-5-[(tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]pyrimidine
• IUPAC Traditional name: 2-(piperidin-1-yl)-5-[(tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]pyrimidine
• Synonyms: 2-[2-(PIPERIDIN-1YL)PYRIMIDIN-5-YLMETHYL]-4,4,5,5-TETRAMETHYL-[1,3,2]DIOXABOROLANE

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.3880281
• LogD (pH = 7.4): 3.3894815
• Log P: 3.3895
• Molar Refractivity: 83.895 cm^3
• Polarizability: 33.68573 Å^3
• Polar Surface Area: 47.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%