4-[(tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]pyrimidine

• ChemBase ID: 800737
• Molecular Formular: C11H17BN2O2
• Molecular Mass: 220.07588
• Monoisotopic Mass: 220.13830819
• SMILES: O1B(OC(C1(C)C)(C)C)Cc1ccncn1
• Canonical SMILES: CC1(C)OB(OC1(C)C)Cc1ccncn1
• InChI: InChI=1S/C11H17BN2O2/c1-10(2)11(3,4)16-12(15-10)7-9-5-6-13-8-14-9/h5-6,8H,7H2,1-4H3
• InChIKey: FRLFJNKBJZBWNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]pyrimidine
• IUPAC Traditional name: 4-[(tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]pyrimidine
• Synonyms: 2-(PYRIMIDIN-4-YLMETHYL)-4,4,5,5-TETRAMETHYL-[1,3,2]DIOXABOROLANE

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.0023687
• LogD (pH = 7.4): 2.0023997
• Log P: 2.0024
• Molar Refractivity: 56.6902 cm^3
• Polarizability: 24.06775 Å^3
• Polar Surface Area: 44.24 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%