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

• ChemBase ID: 802055
• Molecular Formular: C13H19BN2O4
• Molecular Mass: 278.11196
• Monoisotopic Mass: 278.1437875
• SMILES: c1c(nc(nc1)C(=O)OCC)B1OC(C(O1)(C)C)(C)C
• Canonical SMILES: CCOC(=O)c1nccc(n1)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C13H19BN2O4/c1-6-18-11(17)10-15-8-7-9(16-10)14-19-12(2,3)13(4,5)20-14/h7-8H,6H2,1-5H3
• InChIKey: QDOFXWQEUBSAQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine-2-carboxylate
• IUPAC Traditional name: ethyl 4-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine-2-carboxylate
• Synonyms: ETHYL 4-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)PYRIMIDINE-2-CARBOXYLATE

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.5076
• LogD (pH = 7.4): 3.5076
• Log P: 3.5076
• Molar Refractivity: 69.1257 cm^3
• Polarizability: 28.530622 Å^3
• Polar Surface Area: 70.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%