8-chloro-2-(4-ethylphenyl)quinoline-4-carbohydrazide

• ChemBase ID: 27156
• Molecular Formular: C18H16ClN3O
• Molecular Mass: 325.79214
• Monoisotopic Mass: 325.09818983
• SMILES: n1c2c(c(cc1c1ccc(cc1)CC)C(=O)NN)cccc2Cl
• Canonical SMILES: NNC(=O)c1cc(nc2c1cccc2Cl)c1ccc(cc1)CC
• InChI: InChI=1S/C18H16ClN3O/c1-2-11-6-8-12(9-7-11)16-10-14(18(23)22-20)13-4-3-5-15(19)17(13)21-16/h3-10H,2,20H2,1H3,(H,22,23)
• InChIKey: ZSRQOAPJMSSEED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-chloro-2-(4-ethylphenyl)quinoline-4-carbohydrazide
• IUPAC Traditional name: 8-chloro-2-(4-ethylphenyl)quinoline-4-carbohydrazide
• Synonyms: 8-Chloro-2-(4-ethylphenyl)quinoline-4-carbohydrazide

Database IDs

• MDL Number: MFCD03422998
• PubChem SID: 160990463
• PubChem CID: 5172981

CALCULATED PROPERTIES

• Acid pKa: 14.676003
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.279395
• LogD (pH = 7.4): 4.2801657
• Log P: 4.2801757
• Molar Refractivity: 92.753 cm^3
• Polarizability: 37.685963 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false