4-hydroxy-5,8-dimethoxyquinoline-3-carboxylic acid

• ChemBase ID: 119989
• Molecular Formular: C12H11NO5
• Molecular Mass: 249.21944
• Monoisotopic Mass: 249.06372246
• SMILES: c12c(c(C(=O)O)cnc1c(ccc2OC)OC)O
• Canonical SMILES: COc1ccc(c2c1c(O)c(cn2)C(=O)O)OC
• InChI: InChI=1S/C12H11NO5/c1-17-7-3-4-8(18-2)10-9(7)11(14)6(5-13-10)12(15)16/h3-5H,1-2H3,(H,13,14)(H,15,16)
• InChIKey: UMRUDNVGDOZXDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-5,8-dimethoxyquinoline-3-carboxylic acid
• IUPAC Traditional name: 4-hydroxy-5,8-dimethoxyquinoline-3-carboxylic acid
• Synonyms: 4-hydroxy-5,8-dimethoxyquinoline-3-carboxylic acid

Database IDs

• MDL Number: MFCD06800590
• PubChem SID: 162108162
• PubChem CID: 268979

CALCULATED PROPERTIES

• Acid pKa: 3.5167253
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.1858498
• LogD (pH = 7.4): -1.5599306
• Log P: 1.8195755
• Molar Refractivity: 62.1428 cm^3
• Polarizability: 24.950186 Å^3
• Polar Surface Area: 88.88 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 272 - 274°C
• Hydrophobicity(logP): 3.686

Product Information

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