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

• ChemBase ID: 27229
• Molecular Formular: C18H17N3O
• Molecular Mass: 291.34708
• Monoisotopic Mass: 291.13716218
• SMILES: c1(nc2c(c(c1)C(=O)NN)cccc2)c1c(ccc(c1)C)C
• Canonical SMILES: NNC(=O)c1cc(nc2c1cccc2)c1cc(C)ccc1C
• InChI: InChI=1S/C18H17N3O/c1-11-7-8-12(2)14(9-11)17-10-15(18(22)21-19)13-5-3-4-6-16(13)20-17/h3-10H,19H2,1-2H3,(H,21,22)
• InChIKey: CPAJVJBXEXSPOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,5-dimethylphenyl)quinoline-4-carbohydrazide
• IUPAC Traditional name: 2-(2,5-dimethylphenyl)quinoline-4-carbohydrazide
• Synonyms: 2-(2,5-Dimethylphenyl)quinoline-4-carbohydrazide

Database IDs

• MDL Number: MFCD01993856
• PubChem SID: 160990536
• PubChem CID: 840893

CALCULATED PROPERTIES

• Acid pKa: 14.735236
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.74412
• LogD (pH = 7.4): 3.7449727
• Log P: 3.7449834
• Molar Refractivity: 88.3884 cm^3
• Polarizability: 35.7927 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false