ethyl 6-(decyloxy)-7-ethoxy-4-hydroxyquinoline-3-carboxylate

• ChemBase ID: 157023
• Molecular Formular: C24H35NO5
• Molecular Mass: 417.5384
• Monoisotopic Mass: 417.25152323
• SMILES: CCCCCCCCCCOc1cc2c(cc1OCC)ncc(c2O)C(=O)OCC
• Canonical SMILES: CCCCCCCCCCOc1cc2c(cc1OCC)ncc(c2O)C(=O)OCC
• InChI: InChI=1S/C24H35NO5/c1-4-7-8-9-10-11-12-13-14-30-21-15-18-20(16-22(21)28-5-2)25-17-19(23(18)26)24(27)29-6-3/h15-17H,4-14H2,1-3H3,(H,25,26)
• InChIKey: JHAYEQICABJSTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 6-(decyloxy)-7-ethoxy-4-hydroxyquinoline-3-carboxylate
• IUPAC Traditional name: decoquinate
• Synonyms: Ethyl 6-decyloxy-7-ethoxy-4-hydroxy-3-quinolinecarboxylate; Decoquinate; HC 1528; Decoquinate; 6-(Decyloxy)-7-ethoxy-4-hydroxy3-quinolinecarboxylic Acid Ethyl Ester; Deccox; Decoxy; Ethyl 4-Hydroxy-6-(decyloxy)-7-ethoxyquinoline-3-carboxylate; Ethyl 6-Decyloxy-7-ethoxy-4-hydroxyquinoline-3-carboxylate; NSC 339057; Ethyl 6-n-Decyloxy-7-ethoxy-4-hydroxyquinoline-3-carboxylate; 6-癸氧基-7-乙氧基-4-羟基-3-喹啉羧酸乙酯; 癸氧喹酯

Database IDs

• CAS Number: 18507-89-6
• EC Number: 242-389-1
• MDL Number: MFCD00673686
• PubChem SID: 162251160
• PubChem CID: 29112

CALCULATED PROPERTIES

• Acid pKa: 10.76478
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 6.8702693
• LogD (pH = 7.4): 6.8702097
• Log P: 6.8703966
• Molar Refractivity: 117.8887 cm^3
• Polarizability: 47.26214 Å^3
• Polar Surface Area: 77.88 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• RTECS: VB1983800
• German water hazard class: 3
• GHS Hazard statements: H413
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Pharmacology Properties

• Target: Others

Product Information

• Grade: VETRANAL™, analytical standard
• Salt Data: Free Base
• Empirical Formula (Hill Notation): C24H35NO5

DETAILS

Sigma Aldrich - 33823

Legal Information
VETRANAL is a trademark of Sigma-Aldrich Co. LLC

Toronto Research Chemicals - D226880

Decoquinate is a quinolone coccidiostat used in veterinary medicine, in particular as animal feed for poultry.

REFERENCES

• Del Cacho, E. et al.: Int. J. Parasitol., 36, 1515 (2006)
• Guo, F.C. et al.: Vet. Parasitol., 147, 239 (2006)
• Davis, J.L. et al.: Vet. Pharmacol. Therap., 9, 1145 (2006)