(2-oxo-2,3-dihydro-1H-indol-5-yl)boronic acid

• ChemBase ID: 283247
• Molecular Formular: C8H8BNO3
• Molecular Mass: 176.96502
• Monoisotopic Mass: 177.05972352
• SMILES: N1C(=O)Cc2c1ccc(B(O)O)c2
• Canonical SMILES: O=C1Nc2c(C1)cc(cc2)B(O)O
• InChI: InChI=1S/C8H8BNO3/c11-8-4-5-3-6(9(12)13)1-2-7(5)10-8/h1-3,12-13H,4H2,(H,10,11)
• InChIKey: VKAPDBRYEZFWKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-oxo-2,3-dihydro-1H-indol-5-yl)boronic acid
• IUPAC Traditional name: 2-oxo-1,3-dihydroindol-5-ylboronic acid
• Synonyms: 5-(dihydroxyboranyl)-2,3-dihydro-1H-indol-2-one

Database IDs

• MDL Number: MFCD10696667
• PubChem SID: 180668778
• PubChem CID: 54595690

CALCULATED PROPERTIES

• Acid pKa: 8.7541895
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.7638595
• LogD (pH = 7.4): 0.7454003
• Log P: 0.7641
• Molar Refractivity: 44.1304 cm^3
• Polarizability: 17.700912 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 214 - 216°C
• Hydrophobicity(logP): 0.16

Product Information

• Purity: 95%