(5-chloro-6-ethoxypyridin-3-yl)boronic acid

• ChemBase ID: 288007
• Molecular Formular: C7H9BClNO3
• Molecular Mass: 201.41526
• Monoisotopic Mass: 201.03640123
• SMILES: CCOc1c(Cl)cc(B(O)O)cn1
• Canonical SMILES: CCOc1ncc(cc1Cl)B(O)O
• InChI: InChI=1S/C7H9BClNO3/c1-2-13-7-6(9)3-5(4-10-7)8(11)12/h3-4,11-12H,2H2,1H3
• InChIKey: PRZRXDHALIHUBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-chloro-6-ethoxypyridin-3-yl)boronic acid
• IUPAC Traditional name: 5-chloro-6-ethoxypyridin-3-ylboronic acid
• Synonyms: (5-Chloro-6-ethoxypyridin-3-yl)boronic acid

Database IDs

• CAS Number: 1150114-68-3
• PubChem SID: 180673538
• PubChem CID: 46739513

CALCULATED PROPERTIES

• Acid pKa: 8.443725
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.6338071
• LogD (pH = 7.4): 1.5968995
• Log P: 1.6343
• Molar Refractivity: 44.7767 cm^3
• Polarizability: 18.977491 Å^3
• Polar Surface Area: 62.58 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%