2-(3,4-dimethoxyphenyl)quinoline-4-carbohydrazide

• ChemBase ID: 27249
• Molecular Formular: C18H17N3O3
• Molecular Mass: 323.34588
• Monoisotopic Mass: 323.12699142
• SMILES: c1(cc(nc2c1cccc2)c1cc(c(cc1)OC)OC)C(=O)NN
• Canonical SMILES: NNC(=O)c1cc(nc2c1cccc2)c1ccc(c(c1)OC)OC
• InChI: InChI=1S/C18H17N3O3/c1-23-16-8-7-11(9-17(16)24-2)15-10-13(18(22)21-19)12-5-3-4-6-14(12)20-15/h3-10H,19H2,1-2H3,(H,21,22)
• InChIKey: YKMWFORHWALOOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,4-dimethoxyphenyl)quinoline-4-carbohydrazide
• IUPAC Traditional name: 2-(3,4-dimethoxyphenyl)quinoline-4-carbohydrazide
• Synonyms: 2-(3,4-Dimethoxyphenyl)quinoline-4-carbohydrazide

Database IDs

• MDL Number: MFCD01993673
• PubChem SID: 160990556
• PubChem CID: 2758478

CALCULATED PROPERTIES

• Acid pKa: 14.73583
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.4018722
• LogD (pH = 7.4): 2.4027865
• Log P: 2.4027982
• Molar Refractivity: 91.2324 cm^3
• Polarizability: 37.21432 Å^3
• Polar Surface Area: 86.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 181 - 183°C
• Hydrophobicity(logP): 2.546

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%