ethyl 4-hydroxy-7-methylquinoline-3-carboxylate

• ChemBase ID: 805222
• Molecular Formular: C13H13NO3
• Molecular Mass: 231.24722
• Monoisotopic Mass: 231.08954328
• SMILES: c1(cc2c(cc1)c(c(cn2)C(=O)OCC)O)C
• Canonical SMILES: CCOC(=O)c1cnc2c(c1O)ccc(c2)C
• InChI: InChI=1S/C13H13NO3/c1-3-17-13(16)10-7-14-11-6-8(2)4-5-9(11)12(10)15/h4-7H,3H2,1-2H3,(H,14,15)
• InChIKey: OZOMNKPYBWQMAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-hydroxy-7-methylquinoline-3-carboxylate
• IUPAC Traditional name: ethyl 4-hydroxy-7-methylquinoline-3-carboxylate
• Synonyms: 4-HYDROXY-7-METHYLQUINOLINE-3-CARBOXYLIC ACID ETHYL ESTER

CALCULATED PROPERTIES

• Acid pKa: 10.55281
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.350942
• LogD (pH = 7.4): 3.3507395
• Log P: 3.3510416
• Molar Refractivity: 63.7753 cm^3
• Polarizability: 25.574059 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%