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

• ChemBase ID: 273131
• Molecular Formular: C5H8BClN2O2
• Molecular Mass: 174.39322
• Monoisotopic Mass: 174.03673559
• SMILES: c1(B(O)O)c(N)ccnc1.Cl
• Canonical SMILES: OB(c1cnccc1N)O.Cl
• InChI: InChI=1S/C5H7BN2O2.ClH/c7-5-1-2-8-3-4(5)6(9)10;/h1-3,9-10H,(H2,7,8);1H
• InChIKey: UWTNNCFLQICMEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-aminopyridin-3-yl)boronic acid hydrochloride
• IUPAC Traditional name: 4-aminopyridin-3-ylboronic acid hydrochloride
• Synonyms: (4-aminopyridin-3-yl)boranediol hydrochloride

Database IDs

• MDL Number: MFCD18427760
• PubChem SID: 164329041
• PubChem CID: 23583876

CALCULATED PROPERTIES

• Acid pKa: 8.738928
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.4985003
• LogD (pH = 7.4): -1.0482336
• Log P: -0.90166396
• Molar Refractivity: 33.147 cm^3
• Polarizability: 13.791716 Å^3
• Polar Surface Area: 79.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.229

Product Information

• Purity: 95%