2-[3-(dihydroxyboranyl)phenyl]-2-methylpropanoic acid

• ChemBase ID: 290715
• Molecular Formular: C10H13BO4
• Molecular Mass: 208.01882
• Monoisotopic Mass: 208.0906893
• SMILES: CC(C)(c1cccc(B(O)O)c1)C(=O)O
• Canonical SMILES: OC(=O)C(c1cccc(c1)B(O)O)(C)C
• InChI: InChI=1S/C10H13BO4/c1-10(2,9(12)13)7-4-3-5-8(6-7)11(14)15/h3-6,14-15H,1-2H3,(H,12,13)
• InChIKey: VASYXSHADMRQTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(dihydroxyboranyl)phenyl]-2-methylpropanoic acid
• IUPAC Traditional name: 2-[3-(dihydroxyboranyl)phenyl]-2-methylpropanoic acid
• Synonyms: 2-(3-Boronophenyl)-2-methylpropanoic acid

Database IDs

• CAS Number: 885068-00-8
• PubChem SID: 180676246
• PubChem CID: 44248997

CALCULATED PROPERTIES

• Acid pKa: 3.777348
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.7719094
• LogD (pH = 7.4): -0.8710682
• Log P: 2.4982
• Molar Refractivity: 50.9866 cm^3
• Polarizability: 21.422764 Å^3
• Polar Surface Area: 77.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%