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

• ChemBase ID: 12410
• Molecular Formular: C12H16BNO3
• Molecular Mass: 233.07134
• Monoisotopic Mass: 233.12232378
• SMILES: c1(cncc(c1)B1OC(C(O1)(C)C)(C)C)C=O
• Canonical SMILES: O=Cc1cncc(c1)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C12H16BNO3/c1-11(2)12(3,4)17-13(16-11)10-5-9(8-15)6-14-7-10/h5-8H,1-4H3
• InChIKey: WVIMCYHOZKNOCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carbaldehyde
• IUPAC Traditional name: 5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carbaldehyde
• Synonyms: 5-Formylpyridine-3-boronic acid pinacol ester; 5-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)nicotinaldehyde; 5-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carboxaldehyde; 3-Formyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine; 5-Formylpyridine-3-boronic acid, pinacol ester

Database IDs

• CAS Number: 848093-29-8
• MDL Number: MFCD04038759
• PubChem SID: 160975717
• PubChem CID: 4992640

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.2634556
• LogD (pH = 7.4): 2.263993
• Log P: 2.264
• Molar Refractivity: 60.1402 cm^3
• Polarizability: 25.000336 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; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%