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

• ChemBase ID: 87576
• Molecular Formular: C13H18BNO4
• Molecular Mass: 263.09732
• Monoisotopic Mass: 263.13288846
• SMILES: O1C(C(C)(C)OB1c1cc(cnc1)C(=O)OC)(C)C
• Canonical SMILES: COC(=O)c1cncc(c1)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C13H18BNO4/c1-12(2)13(3,4)19-14(18-12)10-6-9(7-15-8-10)11(16)17-5/h6-8H,1-5H3
• InChIKey: FJOJOCXHLGXEQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carboxylate
• IUPAC Traditional name: methyl 5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carboxylate
• Synonyms: 3-(Methoxycarbonyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine; 5-(Methoxycarbonyl)pyridine-3-boronic acid, pinacol ester; 3-(Methoxycarbonyl)pyridine-5-boronic acid, pinacol ester

Database IDs

• CAS Number: 1025718-91-5
• MDL Number: MFCD09027079
• PubChem SID: 162074616
• PubChem CID: 17750257

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.7359734
• LogD (pH = 7.4): 2.7360983
• Log P: 2.7361
• Molar Refractivity: 65.5815 cm^3
• Polarizability: 27.539711 Å^3
• Polar Surface Area: 57.65 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 84.5-85.5°C

Safety Information

• Storage Warning: Harmful/Irritant

Product Information

• Purity: 97%