2-[3-(propan-2-yloxy)phenyl]quinoline-4-carbohydrazide

• ChemBase ID: 27194
• Molecular Formular: C19H19N3O2
• Molecular Mass: 321.37306
• Monoisotopic Mass: 321.14772686
• SMILES: c1(cc(nc2c1cccc2)c1cc(OC(C)C)ccc1)C(=O)NN
• Canonical SMILES: NNC(=O)c1cc(nc2c1cccc2)c1cccc(c1)OC(C)C
• InChI: InChI=1S/C19H19N3O2/c1-12(2)24-14-7-5-6-13(10-14)18-11-16(19(23)22-20)15-8-3-4-9-17(15)21-18/h3-12H,20H2,1-2H3,(H,22,23)
• InChIKey: INOWYEXYBRZBON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(propan-2-yloxy)phenyl]quinoline-4-carbohydrazide
• IUPAC Traditional name: 2-(3-isopropoxyphenyl)quinoline-4-carbohydrazide
• Synonyms: 2-(3-Isopropoxyphenyl)quinoline-4-carbohydrazide

Database IDs

• MDL Number: MFCD02608591
• PubChem SID: 160990501
• PubChem CID: 3584066

CALCULATED PROPERTIES

• Acid pKa: 14.730143
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.3329585
• LogD (pH = 7.4): 3.333841
• Log P: 3.3338525
• Molar Refractivity: 93.9366 cm^3
• Polarizability: 38.423832 Å^3
• Polar Surface Area: 77.24 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false