(5-aminopyridin-3-yl)boronic acid hydrochloride

• ChemBase ID: 70639
• Molecular Formular: C5H8BClN2O2
• Molecular Mass: 174.39322
• Monoisotopic Mass: 174.03673559
• SMILES: c1c(cc(cn1)N)B(O)O.Cl
• Canonical SMILES: OB(c1cncc(c1)N)O.Cl
• InChI: InChI=1S/C5H7BN2O2.ClH/c7-5-1-4(6(9)10)2-8-3-5;/h1-3,9-10H,7H2;1H
• InChIKey: FFNXDGUUZKYZGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-aminopyridin-3-yl)boronic acid hydrochloride
• IUPAC Traditional name: 5-aminopyridin-3-ylboronic acid hydrochloride
• Synonyms: (5-Aminopyridin-3-yl)boronic acid hydrochloride

Database IDs

• CAS Number: 1310384-34-9
• PubChem SID: 162036354
• PubChem CID: 53398527

CALCULATED PROPERTIES

• Acid pKa: 8.413641
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.48330197
• LogD (pH = 7.4): -0.49570736
• Log P: -0.4553
• Molar Refractivity: 33.147 cm^3
• Polarizability: 13.795612 Å^3
• Polar Surface Area: 79.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%