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

• ChemBase ID: 800738
• Molecular Formular: C11H16BClN2O2
• Molecular Mass: 254.52094
• Monoisotopic Mass: 254.09933584
• SMILES: O1B(OC(C1(C)C)(C)C)Cc1ccnc(n1)Cl
• Canonical SMILES: CC1(C)OB(OC1(C)C)Cc1ccnc(n1)Cl
• InChI: InChI=1S/C11H16BClN2O2/c1-10(2)11(3,4)17-12(16-10)7-8-5-6-14-9(13)15-8/h5-6H,7H2,1-4H3
• InChIKey: CEYIIVCVLVFBCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.8727999
• LogD (pH = 7.4): 2.8728
• Log P: 2.8728
• Molar Refractivity: 62.1888 cm^3
• Polarizability: 26.086245 Å^3
• Polar Surface Area: 44.24 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%