2-(pyrrolidin-1-yl)-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

• ChemBase ID: 296413
• Molecular Formular: C15H23BN2O2
• Molecular Mass: 274.16632
• Monoisotopic Mass: 274.18525839
• SMILES: B1(OC(C(O1)(C)C)(C)C)c1cccnc1N1CCCC1
• Canonical SMILES: CC1(C)OB(OC1(C)C)c1cccnc1N1CCCC1
• InChI: InChI=1S/C15H23BN2O2/c1-14(2)15(3,4)20-16(19-14)12-8-7-9-17-13(12)18-10-5-6-11-18/h7-9H,5-6,10-11H2,1-4H3
• InChIKey: RKTXCUGUPDEZHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pyrrolidin-1-yl)-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
• IUPAC Traditional name: 2-(pyrrolidin-1-yl)-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
• Synonyms: 2-(1-Pyrrolidinyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine; 2-(1-Pyrrolidino)pyridine-3-boronic acid pinacol ester; 2-(1-Pyrrolidinyl)pyridine-3-boronic acid pinacol ester; 2-(PYRROLIDIN-1-YL)PYRIDINE-3-BORONIC ACID PINACOL ESTER; 2-(1-吡咯烷)吡啶-3-硼酸频哪酯

Database IDs

• CAS Number: 1073354-41-2
• MDL Number: MFCD06798280
• PubChem SID: 180681944
• PubChem CID: 44755171

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.6364436
• LogD (pH = 7.4): 3.8730245
• Log P: 3.8771
• Molar Refractivity: 75.8393 cm^3
• Polarizability: 30.879139 Å^3
• Polar Surface Area: 34.59 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 76-78°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%; 98%