4-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine-2-carbaldehyde

• ChemBase ID: 802049
• Molecular Formular: C11H15BN2O3
• Molecular Mass: 234.0594
• Monoisotopic Mass: 234.11757275
• SMILES: c1c(nc(nc1)C=O)B1OC(C(O1)(C)C)(C)C
• Canonical SMILES: O=Cc1nccc(n1)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C11H15BN2O3/c1-10(2)11(3,4)17-12(16-10)8-5-6-13-9(7-15)14-8/h5-7H,1-4H3
• InChIKey: IVLOBNWBNJNMNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine-2-carbaldehyde
• IUPAC Traditional name: 4-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine-2-carbaldehyde
• Synonyms: 4-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)PYRIMIDINE-2-CARBALDEHYDE

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.6517
• LogD (pH = 7.4): 3.6517
• Log P: 3.6517
• Molar Refractivity: 58.9226 cm^3
• Polarizability: 24.145805 Å^3
• Polar Surface Area: 61.31 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%