(1,3-oxazol-5-yl)boronic acid

• ChemBase ID: 803378
• Molecular Formular: C3H4BNO3
• Molecular Mass: 112.87976
• Monoisotopic Mass: 113.02842339
• SMILES: B(O)(O)c1ocnc1
• Canonical SMILES: OB(c1ocnc1)O
• InChI: InChI=1S/C3H4BNO3/c6-4(7)3-1-5-2-8-3/h1-2,6-7H
• InChIKey: JWGQBMGNJNEKIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1,3-oxazol-5-yl)boronic acid
• IUPAC Traditional name: 1,3-oxazol-5-ylboronic acid
• Synonyms: 1,3-OXAZOL-5-YLBORONIC ACID

Database IDs

• CAS Number: 808126-65-0

CALCULATED PROPERTIES

• Acid pKa: 7.195533
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.5428224
• LogD (pH = 7.4): -0.9502529
• Log P: -0.5342
• Molar Refractivity: 20.5662 cm^3
• Polarizability: 9.645011 Å^3
• Polar Surface Area: 66.49 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%