ethyl 4-hydroxy-6,8-dimethylquinoline-3-carboxylate

• ChemBase ID: 239935
• Molecular Formular: C14H15NO3
• Molecular Mass: 245.2738
• Monoisotopic Mass: 245.10519335
• SMILES: c12c(c(C(=O)OCC)cnc1c(cc(c2)C)C)O
• Canonical SMILES: CCOC(=O)c1cnc2c(c1O)cc(cc2C)C
• InChI: InChI=1S/C14H15NO3/c1-4-18-14(17)11-7-15-12-9(3)5-8(2)6-10(12)13(11)16/h5-7H,4H2,1-3H3,(H,15,16)
• InChIKey: AKBJMLWAUZEZSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-hydroxy-6,8-dimethylquinoline-3-carboxylate
• IUPAC Traditional name: ethyl 4-hydroxy-6,8-dimethylquinoline-3-carboxylate
• Synonyms: ethyl 4-hydroxy-6,8-dimethylquinoline-3-carboxylate; 4-HYDROXY-6,8-DIMETHYLQUINOLINE-3-CARBOXYLIC ETHYL ESTER

Database IDs

• CAS Number: 77156-77-5
• MDL Number: MFCD00173389
• PubChem SID: 164295845
• PubChem CID: 607981

CALCULATED PROPERTIES

• Acid pKa: 10.990332
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.8643827
• LogD (pH = 7.4): 3.864352
• Log P: 3.8644629
• Molar Refractivity: 68.8165 cm^3
• Polarizability: 27.339798 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%