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

• ChemBase ID: 806735
• Molecular Formular: C11H14BN3O2
• Molecular Mass: 231.05876
• Monoisotopic Mass: 231.1179071
• SMILES: CC1(C)OB(OC1(C)C)c1cnc(nc1)C#N
• Canonical SMILES: N#Cc1ncc(cn1)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C11H14BN3O2/c1-10(2)11(3,4)17-12(16-10)8-6-14-9(5-13)15-7-8/h6-7H,1-4H3
• InChIKey: KJQVHJSIJTVCMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine-2-carbonitrile
• IUPAC Traditional name: 5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine-2-carbonitrile
• Synonyms: 2-CYANOPYRIMIDINE-5-BORONIC ACID PINACOL ESTER

Database IDs

• CAS Number: 1025708-31-9

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.7339
• LogD (pH = 7.4): 2.7339
• Log P: 2.7339
• Molar Refractivity: 57.7599 cm^3
• Polarizability: 24.070515 Å^3
• Polar Surface Area: 68.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%