2-(piperidin-1-yl)-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

• ChemBase ID: 77974
• Molecular Formular: C16H25BN2O2
• Molecular Mass: 288.1929
• Monoisotopic Mass: 288.20090845
• SMILES: n1cc(ccc1N1CCCCC1)B1OC(C)(C)C(O1)(C)C
• Canonical SMILES: CC1(C)OB(OC1(C)C)c1ccc(nc1)N1CCCCC1
• InChI: InChI=1S/C16H25BN2O2/c1-15(2)16(3,4)21-17(20-15)13-8-9-14(18-12-13)19-10-6-5-7-11-19/h8-9,12H,5-7,10-11H2,1-4H3
• InChIKey: MLJZIQHWAUYAPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(piperidin-1-yl)-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
• IUPAC Traditional name: 2-(piperidin-1-yl)-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
• Synonyms: 1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperidine; 6-(Piperidin-1-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine; 6-(Piperidin-1-yl)pyridine-3-boronic acid, pinacol ester; 2-(Piperidin-1-yl)pyridine-5-boronic acid pinacol ester; 6-(Piperidin-1-yl)pyridine-3-boronic acid pinacol ester; 2-(PIPERIDIN-1-YL)PYRIDINE-5-BORONIC ACID PINACOL ESTER; 2-(哌啶-1-基)吡啶-5-硼酸频哪醇酯; 6-(哌啶-1-基)吡啶-3-硼酸频哪醇酯

Database IDs

• CAS Number: 852228-08-1
• MDL Number: MFCD06798274
• PubChem SID: 162042813; 24884855
• PubChem CID: 16414210

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.081984
• LogD (pH = 7.4): 4.2703567
• Log P: 4.2734
• Molar Refractivity: 80.4403 cm^3
• Polarizability: 32.72053 Å^3
• Polar Surface Area: 34.59 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 110-114 °C; 110-114°C

Safety Information

• Storage Warning: Irritant
• German water hazard class: 3

Product Information

• Purity: 97%; 98%
• Empirical Formula (Hill Notation): C16H25BN2O2

DETAILS

Sigma Aldrich - 676519

Packaging
1 g in glass bottle