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

• ChemBase ID: 288009
• Molecular Formular: C8H11BClNO3
• Molecular Mass: 215.44184
• Monoisotopic Mass: 215.0520513
• SMILES: CCCOc1c(Cl)cc(B(O)O)cn1
• Canonical SMILES: CCCOc1ncc(cc1Cl)B(O)O
• InChI: InChI=1S/C8H11BClNO3/c1-2-3-14-8-7(10)4-6(5-11-8)9(12)13/h4-5,12-13H,2-3H2,1H3
• InChIKey: RJBPIJZCHZZPHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1150114-70-7
• MDL Number: MFCD12025984
• PubChem SID: 180673540
• PubChem CID: 46739515

CALCULATED PROPERTIES

• Acid pKa: 8.443529
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.1024067
• LogD (pH = 7.4): 2.0654833
• Log P: 2.1029
• Molar Refractivity: 49.3007 cm^3
• Polarizability: 20.803404 Å^3
• Polar Surface Area: 62.58 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%