N-(2,5-dimethylphenyl)-3-(hydrazinecarbonyl)propanamide

• ChemBase ID: 21623
• Molecular Formular: C12H17N3O2
• Molecular Mass: 235.28228
• Monoisotopic Mass: 235.1320768
• SMILES: c1(NC(=O)CCC(=O)NN)c(ccc(c1)C)C
• Canonical SMILES: Cc1ccc(cc1NC(=O)CCC(=O)NN)C
• InChI: InChI=1S/C12H17N3O2/c1-8-3-4-9(2)10(7-8)14-11(16)5-6-12(17)15-13/h3-4,7H,5-6,13H2,1-2H3,(H,14,16)(H,15,17)
• InChIKey: PFPJVXGBXBASMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,5-dimethylphenyl)-3-(hydrazinecarbonyl)propanamide
• IUPAC Traditional name: N-(2,5-dimethylphenyl)-3-(hydrazinecarbonyl)propanamide
• Synonyms: N-(2,5-Dimethylphenyl)-4-hydrazino-4-oxobutanamide

Database IDs

• MDL Number: MFCD02105446
• PubChem SID: 160984930
• PubChem CID: 2106436

CALCULATED PROPERTIES

• Acid pKa: 12.907508
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.95796406
• LogD (pH = 7.4): 0.9592261
• Log P: 0.9592434
• Molar Refractivity: 68.203 cm^3
• Polarizability: 25.062622 Å^3
• Polar Surface Area: 84.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false