[5-(dihydroxyboranyl)-3-methyl-2-propoxyphenyl]boronic acid

• ChemBase ID: 76597
• Molecular Formular: C10H16B2O5
• Molecular Mass: 237.85304
• Monoisotopic Mass: 238.11838441
• SMILES: B(c1cc(c(c(c1)C)OCCC)B(O)O)(O)O
• Canonical SMILES: CCCOc1c(C)cc(cc1B(O)O)B(O)O
• InChI: InChI=1S/C10H16B2O5/c1-3-4-17-10-7(2)5-8(11(13)14)6-9(10)12(15)16/h5-6,13-16H,3-4H2,1-2H3
• InChIKey: KDLKEDJHILYNCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [5-(dihydroxyboranyl)-3-methyl-2-propoxyphenyl]boronic acid
• IUPAC Traditional name: 5-(dihydroxyboranyl)-3-methyl-2-propoxyphenylboronic acid
• Synonyms: 5-Methyl-4-propoxy-1,3-phenylenebisboronic acid 96%

Database IDs

• MDL Number: MFCD06659835
• PubChem SID: 162041501
• PubChem CID: 44118533

CALCULATED PROPERTIES

• Acid pKa: 8.197903
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 2.2577345
• LogD (pH = 7.4): 2.1934102
• Log P: 2.2586
• Molar Refractivity: 55.926 cm^3
• Polarizability: 24.721062 Å^3
• Polar Surface Area: 90.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 300°C