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

• ChemBase ID: 290738
• Molecular Formular: C14H20BNO5
• Molecular Mass: 293.1233
• Monoisotopic Mass: 293.14345315
• SMILES: O=C(OC)c1c(OC)ncc(B2OC(C)(C)C(C)(C)O2)c1
• Canonical SMILES: COC(=O)c1cc(cnc1OC)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C14H20BNO5/c1-13(2)14(3,4)21-15(20-13)9-7-10(12(17)19-6)11(18-5)16-8-9/h7-8H,1-6H3
• InChIKey: AAGCRUBARZVHFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1083168-93-7
• PubChem SID: 180676269
• PubChem CID: 46739267

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.1819983
• LogD (pH = 7.4): 3.182
• Log P: 3.182
• Molar Refractivity: 72.3582 cm^3
• Polarizability: 30.084091 Å^3
• Polar Surface Area: 66.88 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%