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

• ChemBase ID: 77973
• Molecular Formular: C15H23BN2O2
• Molecular Mass: 274.16632
• Monoisotopic Mass: 274.18525839
• SMILES: n1cc(ccc1N1CCCC1)B1OC(C)(C)C(O1)(C)C
• Canonical SMILES: CC1(C)OB(OC1(C)C)c1ccc(nc1)N1CCCC1
• InChI: InChI=1S/C15H23BN2O2/c1-14(2)15(3,4)20-16(19-14)12-7-8-13(17-11-12)18-9-5-6-10-18/h7-8,11H,5-6,9-10H2,1-4H3
• InChIKey: HGBBKKWVSQBIMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pyrrolidin-1-yl)-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
• IUPAC Traditional name: 2-(pyrrolidin-1-yl)-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
• Synonyms: 2-(1-pyrrolidinyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine; 6-(1-Pyrrolidino)pyridine-3-boronic acid pinacol ester; 6-(1-Pyrrolidinyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine; 6-(1-Pyrrolidinyl)pyridine-3-boronic acid pinacol ester; 2-(Pyrrolidin-1-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine; 6-(Pyrrolidin-1-yl)pyridine-3-boronic acid, pinacol ester; 6-(1-吡咯烷并)吡啶-3-硼酸频哪醇酯

Database IDs

• CAS Number: 933986-97-1
• MDL Number: MFCD06798273
• PubChem SID: 162042812
• PubChem CID: 43811062

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.6856892
• LogD (pH = 7.4): 3.8740566
• Log P: 3.8771
• Molar Refractivity: 75.8393 cm^3
• Polarizability: 30.877768 Å^3
• Polar Surface Area: 34.59 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 118-121°C; 118-121°C

Safety Information

• Storage Warning: Irritant
• 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%; 97%; 98%