ethyl 4-hydroxy-5,7-dimethylquinoline-3-carboxylate

• ChemBase ID: 239958
• Molecular Formular: C14H15NO3
• Molecular Mass: 245.2738
• Monoisotopic Mass: 245.10519335
• SMILES: c1(c(c2c(nc1)cc(cc2C)C)O)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cnc2c(c1O)c(C)cc(c2)C
• InChI: InChI=1S/C14H15NO3/c1-4-18-14(17)10-7-15-11-6-8(2)5-9(3)12(11)13(10)16/h5-7H,4H2,1-3H3,(H,15,16)
• InChIKey: OQQHMUNGHJABQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-hydroxy-5,7-dimethylquinoline-3-carboxylate
• IUPAC Traditional name: ethyl 4-hydroxy-5,7-dimethylquinoline-3-carboxylate
• Synonyms: ethyl 4-hydroxy-5,7-dimethylquinoline-3-carboxylate; 5,7-DIMETHYL-4-HYDROXYQUINOLINE-3-CARBOXYLIC ACID ETHYL ESTER

Database IDs

• CAS Number: 93514-84-2
• MDL Number: MFCD00173347
• PubChem SID: 164295868
• PubChem CID: 687168

CALCULATED PROPERTIES

• Acid pKa: 10.589664
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.864278
• LogD (pH = 7.4): 3.8641825
• Log P: 3.8644629
• Molar Refractivity: 68.8165 cm^3
• Polarizability: 27.33834 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.397

Product Information

• Purity: 95%; 98%