(5-chloropyrazin-2-yl)boronic acid

• ChemBase ID: 88148
• Molecular Formular: C4H4BClN2O2
• Molecular Mass: 158.35076
• Monoisotopic Mass: 158.00543546
• SMILES: B(c1cnc(cn1)Cl)(O)O
• Canonical SMILES: OB(c1ncc(nc1)Cl)O
• InChI: InChI=1S/C4H4BClN2O2/c6-4-2-7-3(1-8-4)5(9)10/h1-2,9-10H
• InChIKey: ZJAIXYVFBKIGPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-chloropyrazin-2-yl)boronic acid
• IUPAC Traditional name: 5-chloropyrazin-2-ylboronic acid
• Synonyms: 2-Borono-5-chloropyrazine; 5-Chloropyrazine-2-boronic acid

Database IDs

• PubChem SID: 162104598
• PubChem CID: 51341977

CALCULATED PROPERTIES

• Acid pKa: 7.7007327
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.6005877
• LogD (pH = 7.4): 0.42765522
• Log P: 0.6033
• Molar Refractivity: 32.4693 cm^3
• Polarizability: 13.817878 Å^3
• Polar Surface Area: 66.24 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant/Keep Cold/Store under Argon

Product Information

• Purity: 98%