2-(2-methylphenyl)quinoline-4-carbohydrazide

• ChemBase ID: 27226
• Molecular Formular: C17H15N3O
• Molecular Mass: 277.3205
• Monoisotopic Mass: 277.12151212
• SMILES: c1(nc2c(c(c1)C(=O)NN)cccc2)c1c(C)cccc1
• Canonical SMILES: NNC(=O)c1cc(nc2c1cccc2)c1ccccc1C
• InChI: InChI=1S/C17H15N3O/c1-11-6-2-3-7-12(11)16-10-14(17(21)20-18)13-8-4-5-9-15(13)19-16/h2-10H,18H2,1H3,(H,20,21)
• InChIKey: QBTASGVHKHZOKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methylphenyl)quinoline-4-carbohydrazide
• IUPAC Traditional name: 2-(2-methylphenyl)quinoline-4-carbohydrazide
• Synonyms: 2-(2-Methylphenyl)quinoline-4-carbohydrazide

Database IDs

• MDL Number: MFCD02612351
• PubChem SID: 160990533
• PubChem CID: 4581779

CALCULATED PROPERTIES

• Acid pKa: 14.735532
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.230698
• LogD (pH = 7.4): 3.2315512
• Log P: 3.2315621
• Molar Refractivity: 83.3472 cm^3
• Polarizability: 34.028328 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