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

• ChemBase ID: 810515
• Molecular Formular: C10H14BClN2O2
• Molecular Mass: 240.49436
• Monoisotopic Mass: 240.08368578
• SMILES: c1c(nc(nc1)Cl)B1OC(C(O1)(C)C)(C)C
• Canonical SMILES: CC1(C)OB(OC1(C)C)c1ccnc(n1)Cl
• InChI: InChI=1S/C10H14BClN2O2/c1-9(2)10(3,4)16-11(15-9)7-5-6-13-8(12)14-7/h5-6H,1-4H3
• InChIKey: QQSUAGFVCYBRDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine
• IUPAC Traditional name: 2-chloro-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine
• Synonyms: 2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine

Database IDs

• CAS Number: 1310404-27-3

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.3362
• LogD (pH = 7.4): 3.3362
• Log P: 3.3362
• Molar Refractivity: 58.1895 cm^3
• Polarizability: 24.244871 Å^3
• Polar Surface Area: 44.24 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%