3-{[3-(dihydroxyboranyl)phenyl]carbamoyl}propanoic acid

• ChemBase ID: 813536
• Molecular Formular: C10H12BNO5
• Molecular Mass: 237.01698
• Monoisotopic Mass: 237.08085289
• SMILES: B(O)(O)c1cc(ccc1)NC(=O)CCC(=O)O
• Canonical SMILES: O=C(Nc1cccc(c1)B(O)O)CCC(=O)O
• InChI: InChI=1S/C10H12BNO5/c13-9(4-5-10(14)15)12-8-3-1-2-7(6-8)11(16)17/h1-3,6,16-17H,4-5H2,(H,12,13)(H,14,15)
• InChIKey: SVHXAKJLLKGJGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[3-(dihydroxyboranyl)phenyl]carbamoyl}propanoic acid
• IUPAC Traditional name: 3-{[3-(dihydroxyboranyl)phenyl]carbamoyl}propanoic acid
• Synonyms: 3-(3-CARBOXYPROPIONYLAMINO)PHENYLBORONIC ACID

Database IDs

• CAS Number: 31754-00-4

CALCULATED PROPERTIES

• Acid pKa: 3.52575
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -1.2134672
• LogD (pH = 7.4): -2.7308695
• Log P: 0.7572
• Molar Refractivity: 56.3598 cm^3
• Polarizability: 22.693123 Å^3
• Polar Surface Area: 106.86 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%