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

• ChemBase ID: 804825
• Molecular Formular: C11H14BN3O2
• Molecular Mass: 231.05876
• Monoisotopic Mass: 231.1179071
• SMILES: CC1(C)OB(OC1(C)C)c1ccnc(n1)C#N
• Canonical SMILES: N#Cc1nccc(n1)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C11H14BN3O2/c1-10(2)11(3,4)17-12(16-10)8-5-6-14-9(7-13)15-8/h5-6H,1-4H3
• InChIKey: AMDOTKFIVJJPDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine-2-carbonitrile
• IUPAC Traditional name: 4-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine-2-carbonitrile
• Synonyms: 2-CYANOPYRIMIDINE-4-BORONIC ACID PINACOL ESTER

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.4325
• LogD (pH = 7.4): 3.4325
• Log P: 3.4325
• Molar Refractivity: 58.0734 cm^3
• Polarizability: 24.074549 Å^3
• Polar Surface Area: 68.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%