2-[4-(dihydroxyboranyl)phenyl]quinoline-4-carboxylic acid

• ChemBase ID: 7888
• Molecular Formular: C16H12BNO4
• Molecular Mass: 293.08178
• Monoisotopic Mass: 293.08593827
• SMILES: c1ccc2c(c1)c(cc(n2)c1ccc(cc1)B(O)O)C(=O)O
• Canonical SMILES: OC(=O)c1cc(nc2c1cccc2)c1ccc(cc1)B(O)O
• InChI: InChI=1S/C16H12BNO4/c19-16(20)13-9-15(18-14-4-2-1-3-12(13)14)10-5-7-11(8-6-10)17(21)22/h1-9,21-22H,(H,19,20)
• InChIKey: QSHXLXJUIBYXKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(dihydroxyboranyl)phenyl]quinoline-4-carboxylic acid
• IUPAC Traditional name: 2-[4-(dihydroxyboranyl)phenyl]quinoline-4-carboxylic acid
• Synonyms: 2-(4-Dihydroxyborane)phenyl-4-carboxyquinoline; 4-Carboxy-2-[(4-dihydroxyborane)phenyl]quinoline; 2-(4-Boronophenyl)quinoline-4-carboxylic acid; 4-(4-Carboxyquinolin-2-yl)benzeneboronic acid

Database IDs

• CAS Number: 373384-17-9
• MDL Number: MFCD01631225
• PubChem SID: 160971195
• PubChem CID: 2734340

CALCULATED PROPERTIES

• Acid pKa: 3.5678558
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.3922927
• LogD (pH = 7.4): -0.14523003
• Log P: 3.3286
• Molar Refractivity: 76.5452 cm^3
• Polarizability: 33.45747 Å^3
• Polar Surface Area: 90.65 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant/Store Cold below 4°C
• TSCA Listed: false