4-hydroxy-7-methoxyquinoline-3-carboxylic acid

• ChemBase ID: 68703
• Molecular Formular: C11H9NO4
• Molecular Mass: 219.19346
• Monoisotopic Mass: 219.05315777
• SMILES: n1cc(c(c2ccc(cc12)OC)O)C(=O)O
• Canonical SMILES: COc1ccc2c(c1)ncc(c2O)C(=O)O
• InChI: InChI=1S/C11H9NO4/c1-16-6-2-3-7-9(4-6)12-5-8(10(7)13)11(14)15/h2-5H,1H3,(H,12,13)(H,14,15)
• InChIKey: QROPNBKULZRDMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-7-methoxyquinoline-3-carboxylic acid
• IUPAC Traditional name: 4-hydroxy-7-methoxyquinoline-3-carboxylic acid
• Synonyms: 4-Hydroxy-7-methoxyquinoline-3-carboxylic acid

Database IDs

• CAS Number: 28027-17-0
• MDL Number: MFCD00024004
• PubChem SID: 162034433
• PubChem CID: 257714

CALCULATED PROPERTIES

• Acid pKa: 3.773064
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.0032567722
• LogD (pH = 7.4): -1.3934846
• Log P: 1.9772468
• Molar Refractivity: 55.6796 cm^3
• Polarizability: 22.402687 Å^3
• Polar Surface Area: 79.65 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 257-260°C; 269 - 271°C
• Hydrophobicity(logP): 3.423

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 98%
• Classification: Derivatives & analogs of Natural Compounds