2-(2,4-diethoxyphenyl)quinoline-4-carbohydrazide

• ChemBase ID: 27240
• Molecular Formular: C20H21N3O3
• Molecular Mass: 351.39904
• Monoisotopic Mass: 351.15829155
• SMILES: c1(nc2c(c(c1)C(=O)NN)cccc2)c1c(cc(cc1)OCC)OCC
• Canonical SMILES: CCOc1cc(OCC)ccc1c1nc2ccccc2c(c1)C(=O)NN
• InChI: InChI=1S/C20H21N3O3/c1-3-25-13-9-10-15(19(11-13)26-4-2)18-12-16(20(24)23-21)14-7-5-6-8-17(14)22-18/h5-12H,3-4,21H2,1-2H3,(H,23,24)
• InChIKey: YUNIOWIKSAJGAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,4-diethoxyphenyl)quinoline-4-carbohydrazide
• IUPAC Traditional name: 2-(2,4-diethoxyphenyl)quinoline-4-carbohydrazide
• Synonyms: 2-(2,4-Diethoxyphenyl)quinoline-4-carbohydrazide

Database IDs

• MDL Number: MFCD03420723
• PubChem SID: 160990547
• PubChem CID: 17126475

CALCULATED PROPERTIES

• Acid pKa: 14.703333
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.1156018
• LogD (pH = 7.4): 3.1164038
• Log P: 3.116414
• Molar Refractivity: 100.7296 cm^3
• Polarizability: 40.90805 Å^3
• Polar Surface Area: 86.47 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false