5-[3-(dihydroxyboranyl)phenyl]pentanoic acid

• ChemBase ID: 290693
• Molecular Formular: C11H15BO4
• Molecular Mass: 222.0454
• Monoisotopic Mass: 222.10633936
• SMILES: O=C(O)CCCCc1cccc(B(O)O)c1
• Canonical SMILES: OC(=O)CCCCc1cccc(c1)B(O)O
• InChI: InChI=1S/C11H15BO4/c13-11(14)7-2-1-4-9-5-3-6-10(8-9)12(15)16/h3,5-6,8,15-16H,1-2,4,7H2,(H,13,14)
• InChIKey: XGGDWAPJLLSYBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[3-(dihydroxyboranyl)phenyl]pentanoic acid
• IUPAC Traditional name: 5-[3-(dihydroxyboranyl)phenyl]pentanoic acid
• Synonyms: 5-(3-Boronophenyl)pentanoic acid

Database IDs

• CAS Number: 1072946-56-5
• PubChem SID: 180676224
• PubChem CID: 46738957

CALCULATED PROPERTIES

• Acid pKa: 3.9699712
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.91977245
• LogD (pH = 7.4): -0.79518634
• Log P: 2.4596
• Molar Refractivity: 55.7141 cm^3
• Polarizability: 23.186775 Å^3
• Polar Surface Area: 77.76 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%