2-(3-ethoxyphenyl)quinoline-4-carbohydrazide

• ChemBase ID: 27237
• Molecular Formular: C18H17N3O2
• Molecular Mass: 307.34648
• Monoisotopic Mass: 307.1320768
• SMILES: c1(cc(nc2c1cccc2)c1cc(OCC)ccc1)C(=O)NN
• Canonical SMILES: CCOc1cccc(c1)c1nc2ccccc2c(c1)C(=O)NN
• InChI: InChI=1S/C18H17N3O2/c1-2-23-13-7-5-6-12(10-13)17-11-15(18(22)21-19)14-8-3-4-9-16(14)20-17/h3-11H,2,19H2,1H3,(H,21,22)
• InChIKey: MTNQMWDZMAEAQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-ethoxyphenyl)quinoline-4-carbohydrazide
• IUPAC Traditional name: 2-(3-ethoxyphenyl)quinoline-4-carbohydrazide
• Synonyms: 2-(3-Ethoxyphenyl)quinoline-4-carbohydrazide

Database IDs

• MDL Number: MFCD02244500
• PubChem SID: 160990544
• PubChem CID: 3371687

CALCULATED PROPERTIES

• Acid pKa: 14.730155
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.9163833
• LogD (pH = 7.4): 2.9172661
• Log P: 2.9172773
• Molar Refractivity: 89.5178 cm^3
• Polarizability: 36.57716 Å^3
• Polar Surface Area: 77.24 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false