(2-amino-5-chloropyridin-4-yl)boronic acid

• ChemBase ID: 801480
• Molecular Formular: C5H6BClN2O2
• Molecular Mass: 172.37734
• Monoisotopic Mass: 172.02108552
• SMILES: B(O)(O)c1cc(ncc1Cl)N
• Canonical SMILES: Nc1ncc(c(c1)B(O)O)Cl
• InChI: InChI=1S/C5H6BClN2O2/c7-4-2-9-5(8)1-3(4)6(10)11/h1-2,10-11H,(H2,8,9)
• InChIKey: ZUIKTKPSFDZYIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-amino-5-chloropyridin-4-yl)boronic acid
• IUPAC Traditional name: 2-amino-5-chloropyridin-4-ylboronic acid
• Synonyms: 2-AMINO-5-CHLORO-PYRIDINE-4-BORONIC ACID

Database IDs

• CAS Number: 1222522-34-0

CALCULATED PROPERTIES

• Acid pKa: 8.253832
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.7601476
• LogD (pH = 7.4): 0.70466274
• Log P: 0.7613
• Molar Refractivity: 38.2653 cm^3
• Polarizability: 15.742974 Å^3
• Polar Surface Area: 79.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%