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

• ChemBase ID: 290867
• Molecular Formular: C15H22BNO4
• Molecular Mass: 291.15048
• Monoisotopic Mass: 291.16418859
• SMILES: O=C(OCC)c1c(C)ncc(B2OC(C)(C)C(C)(C)O2)c1
• Canonical SMILES: CCOC(=O)c1cc(cnc1C)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C15H22BNO4/c1-7-19-13(18)12-8-11(9-17-10(12)2)16-20-14(3,4)15(5,6)21-16/h8-9H,7H2,1-6H3
• InChIKey: JKRVLCLHODKBDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-methyl-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carboxylate
• IUPAC Traditional name: ethyl 2-methyl-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carboxylate
• Synonyms: Ethyl 2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)nicotinate

Database IDs

• CAS Number: 1150561-58-2
• PubChem SID: 180676398
• PubChem CID: 46739455

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.2475228
• LogD (pH = 7.4): 3.249179
• Log P: 3.2492
• Molar Refractivity: 74.9216 cm^3
• Polarizability: 31.13968 Å^3
• Polar Surface Area: 57.65 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%