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

• ChemBase ID: 70807
• Molecular Formular: C13H18BNO4
• Molecular Mass: 263.09732
• Monoisotopic Mass: 263.13288846
• SMILES: c1(cc(ccn1)B1OC(C(O1)(C)C)(C)C)C(=O)OC
• Canonical SMILES: COC(=O)c1nccc(c1)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C13H18BNO4/c1-12(2)13(3,4)19-14(18-12)9-6-7-15-10(8-9)11(16)17-5/h6-8H,1-5H3
• InChIKey: ZZABXPYOKWIHHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 957062-72-5
• MDL Number: MFCD08752647
• PubChem SID: 162036517
• PubChem CID: 17750517

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.5351994
• LogD (pH = 7.4): 2.5351999
• Log P: 2.5352
• Molar Refractivity: 65.2095 cm^3
• Polarizability: 27.546118 Å^3
• Polar Surface Area: 57.65 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%