[6-chloro-2-(methylsulfanyl)pyrimidin-4-yl]boronic acid

• ChemBase ID: 806699
• Molecular Formular: C5H6BClN2O2S
• Molecular Mass: 204.44234
• Monoisotopic Mass: 203.99315652
• SMILES: B(O)(O)c1cc(nc(n1)SC)Cl
• Canonical SMILES: CSc1nc(cc(n1)Cl)B(O)O
• InChI: InChI=1S/C5H6BClN2O2S/c1-12-5-8-3(6(10)11)2-4(7)9-5/h2,10-11H,1H3
• InChIKey: AERGFNKONBUIHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [6-chloro-2-(methylsulfanyl)pyrimidin-4-yl]boronic acid
• IUPAC Traditional name: 6-chloro-2-(methylsulfanyl)pyrimidin-4-ylboronic acid
• Synonyms: 2-METHYLTHIO-6-CHLOROPYRIMIDINE-4-BORONIC ACID

CALCULATED PROPERTIES

• Acid pKa: 7.7235045
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.4269257
• LogD (pH = 7.4): 2.2613397
• Log P: 2.4295
• Molar Refractivity: 46.1523 cm^3
• Polarizability: 18.700806 Å^3
• Polar Surface Area: 66.24 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%