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

• ChemBase ID: 236126
• Molecular Formular: C15H12N4O2
• Molecular Mass: 280.28138
• Monoisotopic Mass: 280.09602564
• SMILES: c1(nn(c(=O)c2c1cccc2)c1ccccc1)C(=O)NN
• Canonical SMILES: NNC(=O)c1nn(c2ccccc2)c(=O)c2c1cccc2
• InChI: InChI=1S/C15H12N4O2/c16-17-14(20)13-11-8-4-5-9-12(11)15(21)19(18-13)10-6-2-1-3-7-10/h1-9H,16H2,(H,17,20)
• InChIKey: QKKQZFFBSFKXHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-oxo-3-phenyl-3,4-dihydrophthalazine-1-carbohydrazide
• IUPAC Traditional name: 4-oxo-3-phenylphthalazine-1-carbohydrazide
• Synonyms: 4-oxo-3-phenyl-3,4-dihydrophthalazine-1-carbohydrazide

Database IDs

• CAS Number: 106882-45-5
• MDL Number: MFCD01101759
• PubChem SID: 164292036
• PubChem CID: 2080955

CALCULATED PROPERTIES

• Acid pKa: 11.511606
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.5718151
• LogD (pH = 7.4): 1.5728015
• Log P: 1.5728445
• Molar Refractivity: 78.7718 cm^3
• Polarizability: 29.230047 Å^3
• Polar Surface Area: 87.79 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.748

Product Information

• Purity: 95%