[5-chloro-2-(2,5-dimethyl-1H-pyrrol-1-yl)pyridin-4-yl]boronic acid

• ChemBase ID: 801284
• Molecular Formular: C11H12BClN2O2
• Molecular Mass: 250.48918
• Monoisotopic Mass: 250.06803571
• SMILES: B(O)(O)c1cc(ncc1Cl)n1c(ccc1C)C
• Canonical SMILES: OB(c1cc(ncc1Cl)n1c(C)ccc1C)O
• InChI: InChI=1S/C11H12BClN2O2/c1-7-3-4-8(2)15(7)11-5-9(12(16)17)10(13)6-14-11/h3-6,16-17H,1-2H3
• InChIKey: SMNTWHAMFRDLGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [5-chloro-2-(2,5-dimethyl-1H-pyrrol-1-yl)pyridin-4-yl]boronic acid
• IUPAC Traditional name: 5-chloro-2-(2,5-dimethylpyrrol-1-yl)pyridin-4-ylboronic acid
• Synonyms: 2-(2,5-DIMETHYLPYRROL-1-YL)-5-CHLOROPYRIDINE-4-BORONIC ACID

Database IDs

• CAS Number: 1222522-37-3

CALCULATED PROPERTIES

• Acid pKa: 8.224849
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.507686
• LogD (pH = 7.4): 2.4482176
• Log P: 2.5085
• Molar Refractivity: 73.6167 cm^3
• Polarizability: 25.37568 Å^3
• Polar Surface Area: 58.28 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%