ethyl 2-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-4-carboxylate

• ChemBase ID: 806240
• Molecular Formular: C14H20BNO4
• Molecular Mass: 277.1239
• Monoisotopic Mass: 277.14853853
• SMILES: CC1(C)OB(OC1(C)C)c1nccc(c1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1ccnc(c1)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C14H20BNO4/c1-6-18-12(17)10-7-8-16-11(9-10)15-19-13(2,3)14(4,5)20-15/h7-9H,6H2,1-5H3
• InChIKey: QGGNPJDHUQPYMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-4-carboxylate
• IUPAC Traditional name: ethyl 2-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-4-carboxylate
• Synonyms: 4-(ETHOXYCARBONYL)PYRIDINE-2-BORONIC ACID PINACOL ESTER

Database IDs

• CAS Number: 1241898-91-8

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.7771966
• LogD (pH = 7.4): 3.7772
• Log P: 3.7772
• Molar Refractivity: 70.6436 cm^3
• Polarizability: 29.380655 Å^3
• Polar Surface Area: 57.65 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%