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

• ChemBase ID: 802063
• Molecular Formular: C11H14BClN2O3
• Molecular Mass: 268.50446
• Monoisotopic Mass: 268.0786004
• SMILES: c1(c(ncc(n1)B1OC(C(O1)(C)C)(C)C)C=O)Cl
• Canonical SMILES: O=Cc1ncc(nc1Cl)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C11H14BClN2O3/c1-10(2)11(3,4)18-12(17-10)8-5-14-7(6-16)9(13)15-8/h5-6H,1-4H3
• InChIKey: MZCLRRZHPDJEQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazine-2-carbaldehyde
• IUPAC Traditional name: 3-chloro-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazine-2-carbaldehyde
• Synonyms: 3-CHLORO-5-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)PYRAZINE-2-CARBALDEHYDE

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.2972
• LogD (pH = 7.4): 3.2972
• Log P: 3.2972
• Molar Refractivity: 63.7777 cm^3
• Polarizability: 26.146187 Å^3
• Polar Surface Area: 61.31 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%