4-chloro-6-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine-2-carbonitrile

• ChemBase ID: 804823
• Molecular Formular: C11H13BClN3O2
• Molecular Mass: 265.50382
• Monoisotopic Mass: 265.07893475
• SMILES: CC1(C)OB(OC1(C)C)c1cc(nc(n1)C#N)Cl
• Canonical SMILES: N#Cc1nc(cc(n1)Cl)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C11H13BClN3O2/c1-10(2)11(3,4)18-12(17-10)7-5-8(13)16-9(6-14)15-7/h5H,1-4H3
• InChIKey: QXEJQMOZHNUWPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-6-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine-2-carbonitrile
• IUPAC Traditional name: 4-chloro-6-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine-2-carbonitrile
• Synonyms: 2-CYANO-6-CHLOROPYRIMIDINE-4-BORONIC ACID PINACOL ESTER

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.3212
• LogD (pH = 7.4): 4.3212
• Log P: 4.3212
• Molar Refractivity: 63.9395 cm^3
• Polarizability: 26.052984 Å^3
• Polar Surface Area: 68.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%