2-(2,5-dimethoxyphenyl)quinoline-4-carbohydrazide

• ChemBase ID: 27154
• Molecular Formular: C18H17N3O3
• Molecular Mass: 323.34588
• Monoisotopic Mass: 323.12699142
• SMILES: c1(nc2c(c(c1)C(=O)NN)cccc2)c1c(ccc(c1)OC)OC
• Canonical SMILES: NNC(=O)c1cc(nc2c1cccc2)c1cc(OC)ccc1OC
• InChI: InChI=1S/C18H17N3O3/c1-23-11-7-8-17(24-2)14(9-11)16-10-13(18(22)21-19)12-5-3-4-6-15(12)20-16/h3-10H,19H2,1-2H3,(H,21,22)
• InChIKey: KQVDADSXXMAKRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,5-dimethoxyphenyl)quinoline-4-carbohydrazide
• IUPAC Traditional name: 2-(2,5-dimethoxyphenyl)quinoline-4-carbohydrazide
• Synonyms: 2-(2,5-Dimethoxyphenyl)quinoline-4-carbohydrazide

Database IDs

• MDL Number: MFCD03422939
• PubChem SID: 160990461
• PubChem CID: 4302027

CALCULATED PROPERTIES

• Acid pKa: 14.69168
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.4019992
• LogD (pH = 7.4): 2.4027882
• Log P: 2.4027982
• Molar Refractivity: 91.2324 cm^3
• Polarizability: 37.219124 Å^3
• Polar Surface Area: 86.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false