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

• ChemBase ID: 27248
• Molecular Formular: C20H21N3O2
• Molecular Mass: 335.39964
• Monoisotopic Mass: 335.16337693
• SMILES: c1(cc(nc2c1cccc2)c1cc(OCCCC)ccc1)C(=O)NN
• Canonical SMILES: CCCCOc1cccc(c1)c1nc2ccccc2c(c1)C(=O)NN
• InChI: InChI=1S/C20H21N3O2/c1-2-3-11-25-15-8-6-7-14(12-15)19-13-17(20(24)23-21)16-9-4-5-10-18(16)22-19/h4-10,12-13H,2-3,11,21H2,1H3,(H,23,24)
• InChIKey: YDJARPOSGISVPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-butoxyphenyl)quinoline-4-carbohydrazide
• IUPAC Traditional name: 2-(3-butoxyphenyl)quinoline-4-carbohydrazide
• Synonyms: 2-(3-Butoxyphenyl)quinoline-4-carbohydrazide

Database IDs

• MDL Number: MFCD02244428
• PubChem SID: 160990555
• PubChem CID: 3492380

CALCULATED PROPERTIES

• Acid pKa: 14.730154
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.8834743
• LogD (pH = 7.4): 3.8843572
• Log P: 3.8843684
• Molar Refractivity: 98.6428 cm^3
• Polarizability: 40.270817 Å^3
• Polar Surface Area: 77.24 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false