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

• ChemBase ID: 802064
• Molecular Formular: C12H16BClN2O4
• Molecular Mass: 298.53044
• Monoisotopic Mass: 298.08916508
• SMILES: c1(c(ncc(n1)B1OC(C(O1)(C)C)(C)C)C(=O)OC)Cl
• Canonical SMILES: COC(=O)c1ncc(nc1Cl)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C12H16BClN2O4/c1-11(2)12(3,4)20-13(19-11)7-6-15-8(9(14)16-7)10(17)18-5/h6H,1-5H3
• InChIKey: UZBCRMOSZGIHGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.8106
• LogD (pH = 7.4): 2.8106
• Log P: 2.8106
• Molar Refractivity: 69.2322 cm^3
• Polarizability: 28.712896 Å^3
• Polar Surface Area: 70.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%