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

• ChemBase ID: 248905
• Molecular Formular: C14H20BNO4
• Molecular Mass: 277.1239
• Monoisotopic Mass: 277.14853853
• SMILES: B1(OC(C(O1)(C)C)(C)C)c1cc(C(=O)OCC)cnc1
• Canonical SMILES: CCOC(=O)c1cncc(c1)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C14H20BNO4/c1-6-18-12(17)10-7-11(9-16-8-10)15-19-13(2,3)14(4,5)20-15/h7-9H,6H2,1-5H3
• InChIKey: ZKGQTSJZFBTEOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carboxylate
• IUPAC Traditional name: ethyl 5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carboxylate
• Synonyms: ethyl 5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carboxylate; 3-(ETHOXYCARBONYL)PYRIDINE-5-BORONIC ACID PINACOL ESTER

Database IDs

• CAS Number: 916326-10-8
• MDL Number: MFCD04117940
• PubChem SID: 164304815
• PubChem CID: 3816953

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.078474
• LogD (pH = 7.4): 3.0785985
• Log P: 3.0786
• Molar Refractivity: 70.3301 cm^3
• Polarizability: 29.376375 Å^3
• Polar Surface Area: 57.65 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 91 - 93°C
• Hydrophobicity(logP): 2.824

Product Information

• Purity: 95%; 98%