3-(1-oxo-1,2-dihydrophthalazin-2-yl)propanehydrazide

• ChemBase ID: 60272
• Molecular Formular: C11H12N4O2
• Molecular Mass: 232.23858
• Monoisotopic Mass: 232.09602564
• SMILES: c1(=O)n(ncc2c1cccc2)CCC(=O)NN
• Canonical SMILES: NNC(=O)CCn1ncc2c(c1=O)cccc2
• InChI: InChI=1S/C11H12N4O2/c12-14-10(16)5-6-15-11(17)9-4-2-1-3-8(9)7-13-15/h1-4,7H,5-6,12H2,(H,14,16)
• InChIKey: QTHBJDZTQYQRFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-oxo-1,2-dihydrophthalazin-2-yl)propanehydrazide
• IUPAC Traditional name: 3-(1-oxophthalazin-2-yl)propanehydrazide
• Synonyms: 3-(1-Oxophthalazin-2(1H)-yl)propanohydrazide

Database IDs

• MDL Number: MFCD05155052
• PubChem SID: 162026013
• PubChem CID: 5092170

CALCULATED PROPERTIES

• Acid pKa: 12.239705
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.17742327
• LogD (pH = 7.4): -0.17489547
• Log P: -0.17485727
• Molar Refractivity: 64.1645 cm^3
• Polarizability: 23.187183 Å^3
• Polar Surface Area: 87.79 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false