ethyl 4-hydroxy-5,8-dimethylquinoline-3-carboxylate

• ChemBase ID: 815943
• Molecular Formular: C14H15NO3
• Molecular Mass: 245.2738
• Monoisotopic Mass: 245.10519335
• SMILES: c1c(c2c(c(c1)C)c(c(cn2)C(=O)OCC)O)C
• Canonical SMILES: CCOC(=O)c1cnc2c(c1O)c(C)ccc2C
• InChI: InChI=1S/C14H15NO3/c1-4-18-14(17)10-7-15-12-9(3)6-5-8(2)11(12)13(10)16/h5-7H,4H2,1-3H3,(H,15,16)
• InChIKey: HMUSWIYPMAPVDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-hydroxy-5,8-dimethylquinoline-3-carboxylate
• IUPAC Traditional name: ethyl 4-hydroxy-5,8-dimethylquinoline-3-carboxylate
• Synonyms: 4-HYDROXY-5,8-DIMETHYLQUINOLINE-3-CARBOXYLIC ACID ETHYL ESTER

Database IDs

• CAS Number: 303009-95-2

CALCULATED PROPERTIES

• Acid pKa: 10.798111
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.8643475
• LogD (pH = 7.4): 3.86429
• Log P: 3.8644629
• Molar Refractivity: 68.8165 cm^3
• Polarizability: 27.339996 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%