2-[4-(propan-2-yl)phenyl]quinoline-4-carbohydrazide

• ChemBase ID: 27231
• Molecular Formular: C19H19N3O
• Molecular Mass: 305.37366
• Monoisotopic Mass: 305.15281224
• SMILES: c1(cc(nc2c1cccc2)c1ccc(cc1)C(C)C)C(=O)NN
• Canonical SMILES: NNC(=O)c1cc(nc2c1cccc2)c1ccc(cc1)C(C)C
• InChI: InChI=1S/C19H19N3O/c1-12(2)13-7-9-14(10-8-13)18-11-16(19(23)22-20)15-5-3-4-6-17(15)21-18/h3-12H,20H2,1-2H3,(H,22,23)
• InChIKey: UIRWEEFVOLGPPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(propan-2-yl)phenyl]quinoline-4-carbohydrazide
• IUPAC Traditional name: 2-(4-isopropylphenyl)quinoline-4-carbohydrazide
• Synonyms: 2-(4-Isopropylphenyl)quinoline-4-carbohydrazide

Database IDs

• MDL Number: MFCD02176430
• PubChem SID: 160990538
• PubChem CID: 4226321

CALCULATED PROPERTIES

• Acid pKa: 14.738649
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.9622114
• LogD (pH = 7.4): 3.963138
• Log P: 3.96315
• Molar Refractivity: 92.4968 cm^3
• Polarizability: 37.71982 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