(4,6-dichloropyridin-3-yl)boronic acid hydrate

• ChemBase ID: 811922
• Molecular Formular: C5H6BCl2NO3
• Molecular Mass: 209.82304
• Monoisotopic Mass: 208.98177882
• SMILES: O.B(O)(O)c1c(cc(nc1)Cl)Cl
• Canonical SMILES: OB(c1cnc(cc1Cl)Cl)O.O
• InChI: InChI=1S/C5H4BCl2NO2.H2O/c7-4-1-5(8)9-2-3(4)6(10)11;/h1-2,10-11H;1H2
• InChIKey: HCTZUEGBMVMNRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4,6-dichloropyridin-3-yl)boronic acid hydrate
• IUPAC Traditional name: 4,6-dichloropyridin-3-ylboronic acid hydrate
• Synonyms: 2,4-DICHLOROPYRIDINE-5-BORONIC ACID HYDRATE

Database IDs

• CAS Number: 1072952-26-1

CALCULATED PROPERTIES

• Acid pKa: 8.07468
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.7334512
• LogD (pH = 7.4): 1.6516498
• Log P: 1.7346
• Molar Refractivity: 39.1175 cm^3
• Polarizability: 16.596045 Å^3
• Polar Surface Area: 53.35 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%