2-(4-oxo-3,4-dihydrophthalazin-1-yl)acetohydrazide

• ChemBase ID: 57716
• Molecular Formular: C10H10N4O2
• Molecular Mass: 218.212
• Monoisotopic Mass: 218.08037558
• SMILES: n1c(c2c(c(=O)[nH]1)cccc2)CC(=O)NN
• Canonical SMILES: NNC(=O)Cc1n[nH]c(=O)c2c1cccc2
• InChI: InChI=1S/C10H10N4O2/c11-12-9(15)5-8-6-3-1-2-4-7(6)10(16)14-13-8/h1-4H,5,11H2,(H,12,15)(H,14,16)
• InChIKey: LRYHCCVJXQEMLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-oxo-3,4-dihydrophthalazin-1-yl)acetohydrazide
• IUPAC Traditional name: 2-(4-oxo-3H-phthalazin-1-yl)acetohydrazide
• Synonyms: 2-(4-Oxo-3,4-dihydrophthalazin-1-yl)acetohydrazide

Database IDs

• MDL Number: MFCD01309894
• PubChem SID: 162062479
• PubChem CID: 247139

CALCULATED PROPERTIES

• Acid pKa: 10.9849825
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.3779219
• LogD (pH = 7.4): -0.3762791
• Log P: -0.37615576
• Molar Refractivity: 58.6467 cm^3
• Polarizability: 21.356012 Å^3
• Polar Surface Area: 96.58 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false