2-[4-(dihydroxyboranyl)phenyl]-6-methylquinoline-4-carboxylic acid

• ChemBase ID: 7887
• Molecular Formular: C17H14BNO4
• Molecular Mass: 307.10836
• Monoisotopic Mass: 307.10158833
• SMILES: c1(ccc2c(c1)c(cc(n2)c1ccc(cc1)B(O)O)C(=O)O)C
• Canonical SMILES: Cc1ccc2c(c1)c(cc(n2)c1ccc(cc1)B(O)O)C(=O)O
• InChI: InChI=1S/C17H14BNO4/c1-10-2-7-15-13(8-10)14(17(20)21)9-16(19-15)11-3-5-12(6-4-11)18(22)23/h2-9,22-23H,1H3,(H,20,21)
• InChIKey: PQFAZDQDQNJKIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(dihydroxyboranyl)phenyl]-6-methylquinoline-4-carboxylic acid
• IUPAC Traditional name: 2-[4-(dihydroxyboranyl)phenyl]-6-methylquinoline-4-carboxylic acid
• Synonyms: 2-(4-Dihydroxyborane)phenyl-4-carboxy-6-methylquinoline

Database IDs

• CAS Number: 373384-16-8
• MDL Number: MFCD01631224
• PubChem SID: 160971194
• PubChem CID: 2734339

CALCULATED PROPERTIES

• Acid pKa: 3.5823843
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.8719982
• LogD (pH = 7.4): 0.3274751
• Log P: 3.7958
• Molar Refractivity: 81.5864 cm^3
• Polarizability: 35.22174 Å^3
• Polar Surface Area: 90.65 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• TSCA Listed: false