2-chloro-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine

• ChemBase ID: 78095
• Molecular Formular: C10H14BClN2O2
• Molecular Mass: 240.49436
• Monoisotopic Mass: 240.08368578
• SMILES: n1c(ncc(c1)B1OC(C(O1)(C)C)(C)C)Cl
• Canonical SMILES: CC1(C)OB(OC1(C)C)c1cnc(nc1)Cl
• InChI: InChI=1S/C10H14BClN2O2/c1-9(2)10(3,4)16-11(15-9)7-5-13-8(12)14-6-7/h5-6H,1-4H3
• InChIKey: VLAPDEKXZLRRKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine
• IUPAC Traditional name: 2-chloro-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine
• Synonyms: 2-Chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine; 2-Chloropyrimidine-5-boronic acid, pinacol ester; 2-Chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine

Database IDs

• CAS Number: 1003845-08-6
• MDL Number: MFCD11856048
• PubChem SID: 162042918
• PubChem CID: 51341943

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.6376
• LogD (pH = 7.4): 2.6376
• Log P: 2.6376
• Molar Refractivity: 57.876 cm^3
• Polarizability: 24.245565 Å^3
• Polar Surface Area: 44.24 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant/Store under Argon

Product Information

• Purity: 95+%