5-[2,2-dimethyl-1-(tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]pyrimidine

• ChemBase ID: 800729
• Molecular Formular: C15H25BN2O2
• Molecular Mass: 276.1822
• Monoisotopic Mass: 276.20090845
• SMILES: O1B(OC(C1(C)C)(C)C)C(c1cncnc1)C(C)(C)C
• Canonical SMILES: CC(C(c1cncnc1)B1OC(C(O1)(C)C)(C)C)(C)C
• InChI: InChI=1S/C15H25BN2O2/c1-13(2,3)12(11-8-17-10-18-9-11)16-19-14(4,5)15(6,7)20-16/h8-10,12H,1-7H3
• InChIKey: VEMVNCSFXFMXGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.5774672
• LogD (pH = 7.4): 3.5774996
• Log P: 3.5775
• Molar Refractivity: 75.1079 cm^3
• Polarizability: 31.43417 Å^3
• Polar Surface Area: 44.24 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%