3-[3-(dihydroxyboranyl)phenyl]propanoic acid

• ChemBase ID: 76516
• Molecular Formular: C9H11BO4
• Molecular Mass: 193.99224
• Monoisotopic Mass: 194.07503923
• SMILES: B(c1cc(ccc1)CCC(=O)O)(O)O
• Canonical SMILES: OC(=O)CCc1cccc(c1)B(O)O
• InChI: InChI=1S/C9H11BO4/c11-9(12)5-4-7-2-1-3-8(6-7)10(13)14/h1-3,6,13-14H,4-5H2,(H,11,12)
• InChIKey: JJBQHOJBARDWRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(dihydroxyboranyl)phenyl]propanoic acid
• IUPAC Traditional name: 3-[3-(dihydroxyboranyl)phenyl]propanoic acid
• Synonyms: [3-(2-CARBOXYETHYL)PHENYL]BORONIC ACID; 3-(3-Boronophenyl)propionic acid; 3-(2-Carboxyethyl)benzeneboronic acid

Database IDs

• CAS Number: 693803-17-7
• MDL Number: MFCD04115649
• PubChem SID: 162041420
• PubChem CID: 3856118

CALCULATED PROPERTIES

• Acid pKa: 3.8395617
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.0010526351
• LogD (pH = 7.4): -1.6678478
• Log P: 1.667
• Molar Refractivity: 46.5121 cm^3
• Polarizability: 19.591108 Å^3
• Polar Surface Area: 77.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 166-169°C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 98%