ethyl 4-hydroxy-7-methoxyquinoline-3-carboxylate

• ChemBase ID: 92047
• Molecular Formular: C13H13NO4
• Molecular Mass: 247.24662
• Monoisotopic Mass: 247.0844579
• SMILES: n1cc(c(c2ccc(cc12)OC)O)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cnc2c(c1O)ccc(c2)OC
• InChI: InChI=1S/C13H13NO4/c1-3-18-13(16)10-7-14-11-6-8(17-2)4-5-9(11)12(10)15/h4-7H,3H2,1-2H3,(H,14,15)
• InChIKey: GWLDDWJZROMBRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-hydroxy-7-methoxyquinoline-3-carboxylate
• IUPAC Traditional name: ethyl 4-hydroxy-7-methoxyquinoline-3-carboxylate
• Synonyms: 4-Hydroxy-7-methoxyquinoline-3-carboxylic acid ethyl ester; Ethyl 4-hydroxy-7-methoxyquinoline-3-carboxylate

Database IDs

• CAS Number: 63463-15-0
• MDL Number: MFCD00085986
• PubChem SID: 162078745
• PubChem CID: 296364

CALCULATED PROPERTIES

• Acid pKa: 10.531953
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6798532
• LogD (pH = 7.4): 2.6796322
• Log P: 2.6799488
• Molar Refractivity: 65.1973 cm^3
• Polarizability: 26.32861 Å^3
• Polar Surface Area: 68.65 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 275°C

Safety Information

• Storage Warning: Irritant

Product Information

• Classification: Derivatives & analogs of Natural Compounds