4-hydroxy-6,8-dimethylquinoline-3-carboxylic acid

• ChemBase ID: 280078
• Molecular Formular: C12H11NO3
• Molecular Mass: 217.22064
• Monoisotopic Mass: 217.07389322
• SMILES: c12c(c(C(=O)O)cnc1c(cc(c2)C)C)O
• Canonical SMILES: Cc1cc(C)c2c(c1)c(O)c(cn2)C(=O)O
• InChI: InChI=1S/C12H11NO3/c1-6-3-7(2)10-8(4-6)11(14)9(5-13-10)12(15)16/h3-5H,1-2H3,(H,13,14)(H,15,16)
• InChIKey: IZUOQXWRSVPGRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-6,8-dimethylquinoline-3-carboxylic acid
• IUPAC Traditional name: 4-hydroxy-6,8-dimethylquinoline-3-carboxylic acid
• Synonyms: 4-hydroxy-6,8-dimethylquinoline-3-carboxylic acid; 6,8-DIMETHYL-4-HYDROXYQUINOLINE-3-CARBOXYLIC ACID

Database IDs

• CAS Number: 948288-96-8
• MDL Number: MFCD02081545
• PubChem SID: 180665609
• PubChem CID: 720014

CALCULATED PROPERTIES

• Acid pKa: 3.7343369
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.1633679
• LogD (pH = 7.4): -0.21476942
• Log P: 3.1617608
• Molar Refractivity: 59.2988 cm^3
• Polarizability: 23.40023 Å^3
• Polar Surface Area: 70.42 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 282 - 284°C
• Hydrophobicity(logP): 4.15

Product Information

• Purity: 95%; 98%