ethyl 4-hydroxy-8-methylquinoline-3-carboxylate

• ChemBase ID: 41841
• Molecular Formular: C13H13NO3
• Molecular Mass: 231.24722
• Monoisotopic Mass: 231.08954328
• SMILES: c1(c(c2c(nc1)c(ccc2)C)O)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cnc2c(c1O)cccc2C
• InChI: InChI=1S/C13H13NO3/c1-3-17-13(16)10-7-14-11-8(2)5-4-6-9(11)12(10)15/h4-7H,3H2,1-2H3,(H,14,15)
• InChIKey: HYUYDOCMASKUMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-hydroxy-8-methylquinoline-3-carboxylate
• IUPAC Traditional name: ethyl 4-hydroxy-8-methylquinoline-3-carboxylate
• Synonyms: Ethyl 4-hydroxy-8-methyl-3-quinolinecarboxylate; 4-HYDROXY-8-METHYLQUINOLINE-3-CARBOXYLIC ETHYL ESTER

Database IDs

• CAS Number: 77156-75-3
• MDL Number: MFCD00173390
• PubChem SID: 162046604
• PubChem CID: 707150

CALCULATED PROPERTIES

• Acid pKa: 10.770764
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3509772
• LogD (pH = 7.4): 3.350859
• Log P: 3.3510416
• Molar Refractivity: 63.7753 cm^3
• Polarizability: 25.575884 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 271 - 274 (dec) °C; 271-274°C(dec)

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 98%