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

• ChemBase ID: 806701
• Molecular Formular: C11H16BClN2O2S
• Molecular Mass: 286.58594
• Monoisotopic Mass: 286.07140684
• SMILES: CC1(C)OB(OC1(C)C)c1cc(nc(n1)SC)Cl
• Canonical SMILES: CSc1nc(cc(n1)Cl)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C11H16BClN2O2S/c1-10(2)11(3,4)17-12(16-10)7-6-8(13)15-9(14-7)18-5/h6H,1-5H3
• InChIKey: XIZJDYXCGWSKBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1264136-29-9

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.6900997
• LogD (pH = 7.4): 4.6901
• Log P: 4.6901
• Molar Refractivity: 71.2619 cm^3
• Polarizability: 29.100382 Å^3
• Polar Surface Area: 44.24 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%