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

• ChemBase ID: 27252
• Molecular Formular: C16H12ClN3O
• Molecular Mass: 297.73898
• Monoisotopic Mass: 297.0668897
• SMILES: c1(cc(nc2c1cccc2)c1cc(Cl)ccc1)C(=O)NN
• Canonical SMILES: NNC(=O)c1cc(nc2c1cccc2)c1cccc(c1)Cl
• InChI: InChI=1S/C16H12ClN3O/c17-11-5-3-4-10(8-11)15-9-13(16(21)20-18)12-6-1-2-7-14(12)19-15/h1-9H,18H2,(H,20,21)
• InChIKey: BZNLYGXWLDNERS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-chlorophenyl)quinoline-4-carbohydrazide
• IUPAC Traditional name: 2-(3-chlorophenyl)quinoline-4-carbohydrazide
• Synonyms: 2-(3-Chlorophenyl)quinoline-4-carbohydrazide

Database IDs

• MDL Number: MFCD03420728
• PubChem SID: 160990559
• PubChem CID: 17060301

CALCULATED PROPERTIES

• Acid pKa: 14.731964
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.3213832
• LogD (pH = 7.4): 3.3221753
• Log P: 3.3221855
• Molar Refractivity: 83.1108 cm^3
• Polarizability: 34.049854 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false