2-(4-tert-butylphenyl)quinoline-4-carbohydrazide

• ChemBase ID: 27239
• Molecular Formular: C20H21N3O
• Molecular Mass: 319.40024
• Monoisotopic Mass: 319.16846231
• SMILES: c1(cc(nc2c1cccc2)c1ccc(C(C)(C)C)cc1)C(=O)NN
• Canonical SMILES: NNC(=O)c1cc(nc2c1cccc2)c1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C20H21N3O/c1-20(2,3)14-10-8-13(9-11-14)18-12-16(19(24)23-21)15-6-4-5-7-17(15)22-18/h4-12H,21H2,1-3H3,(H,23,24)
• InChIKey: CWMDJPHKLUJZFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-tert-butylphenyl)quinoline-4-carbohydrazide
• IUPAC Traditional name: 2-(4-tert-butylphenyl)quinoline-4-carbohydrazide
• Synonyms: 2-(4-tert-Butylphenyl)quinoline-4-carbohydrazide

Database IDs

• MDL Number: MFCD02244449
• PubChem SID: 160990546
• PubChem CID: 844512

CALCULATED PROPERTIES

• Acid pKa: 14.738385
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.2622604
• LogD (pH = 7.4): 4.263185
• Log P: 4.263197
• Molar Refractivity: 96.9719 cm^3
• Polarizability: 39.56608 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