2-phenylquinoline-4-carbohydrazide

• ChemBase ID: 27172
• Molecular Formular: C16H13N3O
• Molecular Mass: 263.29392
• Monoisotopic Mass: 263.10586205
• SMILES: c1(cc(nc2c1cccc2)c1ccccc1)C(=O)NN
• Canonical SMILES: NNC(=O)c1cc(nc2c1cccc2)c1ccccc1
• InChI: InChI=1S/C16H13N3O/c17-19-16(20)13-10-15(11-6-2-1-3-7-11)18-14-9-5-4-8-12(13)14/h1-10H,17H2,(H,19,20)
• InChIKey: OXZWSKCISAPCJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenylquinoline-4-carbohydrazide
• IUPAC Traditional name: 2-phenylquinoline-4-carbohydrazide
• Synonyms: 2-Phenylquinoline-4-carbohydrazide; 2-Phenyl-quinoline-4-carboxylic acid hydrazide

Database IDs

• CAS Number: 4779-54-8
• MDL Number: MFCD00160604
• PubChem SID: 160990479
• PubChem CID: 72488

CALCULATED PROPERTIES

• Acid pKa: 14.73582
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.7172208
• LogD (pH = 7.4): 2.7181292
• Log P: 2.7181408
• Molar Refractivity: 78.306 cm^3
• Polarizability: 32.263912 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 36 - 38°C
• Hydrophobicity(logP): 2.814

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%