(2-chloro-4-methylpyrimidin-5-yl)boronic acid

• ChemBase ID: 801493
• Molecular Formular: C5H6BClN2O2
• Molecular Mass: 172.37734
• Monoisotopic Mass: 172.02108552
• SMILES: B(O)(O)c1c(nc(nc1)Cl)C
• Canonical SMILES: Clc1ncc(c(n1)C)B(O)O
• InChI: InChI=1S/C5H6BClN2O2/c1-3-4(6(10)11)2-8-5(7)9-3/h2,10-11H,1H3
• InChIKey: PRRJYVSTYOMYIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-chloro-4-methylpyrimidin-5-yl)boronic acid
• IUPAC Traditional name: 2-chloro-4-methylpyrimidin-5-ylboronic acid
• Synonyms: 2-CHLORO-4-METHYLPYRIMIDINE-5-BORONIC ACID

CALCULATED PROPERTIES

• Acid pKa: 8.18155
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.5467016
• LogD (pH = 7.4): 0.48145354
• Log P: 0.5476
• Molar Refractivity: 37.3579 cm^3
• Polarizability: 15.609143 Å^3
• Polar Surface Area: 66.24 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%