4-hydroxy-8-methoxyquinoline-3-carboxylic acid

• ChemBase ID: 119890
• Molecular Formular: C11H9NO4
• Molecular Mass: 219.19346
• Monoisotopic Mass: 219.05315777
• SMILES: c1(c(c2c(nc1)c(OC)ccc2)O)C(=O)O
• Canonical SMILES: COc1cccc2c1ncc(c2O)C(=O)O
• InChI: InChI=1S/C11H9NO4/c1-16-8-4-2-3-6-9(8)12-5-7(10(6)13)11(14)15/h2-5H,1H3,(H,12,13)(H,14,15)
• InChIKey: CDGYPATWKVOBIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-8-methoxyquinoline-3-carboxylic acid
• IUPAC Traditional name: 4-hydroxy-8-methoxyquinoline-3-carboxylic acid
• Synonyms: 4-hydroxy-8-methoxyquinoline-3-carboxylic acid

Database IDs

• CAS Number: 28027-18-1
• PubChem SID: 162108020
• PubChem CID: 255290

CALCULATED PROPERTIES

• Acid pKa: 3.46457
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.050906852
• LogD (pH = 7.4): -1.4091288
• Log P: 1.9772468
• Molar Refractivity: 55.6796 cm^3
• Polarizability: 22.409464 Å^3
• Polar Surface Area: 79.65 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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