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

• ChemBase ID: 89123
• Molecular Formular: C12H16BNO3
• Molecular Mass: 233.07134
• Monoisotopic Mass: 233.12232378
• SMILES: O1B(c2ccc(nc2)C=O)OC(C1(C)C)(C)C
• Canonical SMILES: O=Cc1ccc(cn1)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C12H16BNO3/c1-11(2)12(3,4)17-13(16-11)9-5-6-10(8-15)14-7-9/h5-8H,1-4H3
• InChIKey: FCWAOWVIYGJOPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carbaldehyde
• IUPAC Traditional name: 5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carbaldehyde
• Synonyms: 5-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxaldehyde; 5-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)picolinaldehyde; 6-Formylpyridine-3-boronic acid, pinacol ester; 5-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)picolinaldehyde; 2-FORMYLPYRIDINE-5-BORONIC ACID PINACOLATE

Database IDs

• CAS Number: 1073354-14-9
• MDL Number: MFCD06659508
• PubChem SID: 162076007
• PubChem CID: 44754839

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.021492
• LogD (pH = 7.4): 3.0217962
• Log P: 3.0218
• Molar Refractivity: 59.755 cm^3
• Polarizability: 25.005499 Å^3
• Polar Surface Area: 48.42 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Store under Argon

Product Information

• Purity: 95+%; 98%