4-oxo-3,4-dihydrophthalazine-1-carbohydrazide

• ChemBase ID: 231316
• Molecular Formular: C9H8N4O2
• Molecular Mass: 204.18542
• Monoisotopic Mass: 204.06472552
• SMILES: c1(n[nH]c(=O)c2c1cccc2)C(=O)NN
• Canonical SMILES: NNC(=O)c1n[nH]c(=O)c2c1cccc2
• InChI: InChI=1S/C9H8N4O2/c10-11-9(15)7-5-3-1-2-4-6(5)8(14)13-12-7/h1-4H,10H2,(H,11,15)(H,13,14)
• InChIKey: GCZPFBAKQFXQER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-oxo-3,4-dihydrophthalazine-1-carbohydrazide
• IUPAC Traditional name: 4-oxo-3H-phthalazine-1-carbohydrazide
• Synonyms: 4-Oxo-3,4-dihydro-phthalazine-1-carboxylic acid hydrazide

Database IDs

• CAS Number: 61051-67-0
• MDL Number: MFCD00814179
• PubChem SID: 164287226
• PubChem CID: 916055

CALCULATED PROPERTIES

• Acid pKa: 10.706052
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.3098219
• LogD (pH = 7.4): -0.30899358
• Log P: -0.30879006
• Molar Refractivity: 54.0975 cm^3
• Polarizability: 19.52347 Å^3
• Polar Surface Area: 96.58 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 239 - 241°C
• Hydrophobicity(logP): -0.902

Product Information

• Purity: 95%