4-oxo-3-(propan-2-yl)-3,4-dihydrophthalazine-1-carbohydrazide

• ChemBase ID: 231388
• Molecular Formular: C12H14N4O2
• Molecular Mass: 246.26516
• Monoisotopic Mass: 246.11167571
• SMILES: c1(nn(c(=O)c2c1cccc2)C(C)C)C(=O)NN
• Canonical SMILES: NNC(=O)c1nn(C(C)C)c(=O)c2c1cccc2
• InChI: InChI=1S/C12H14N4O2/c1-7(2)16-12(18)9-6-4-3-5-8(9)10(15-16)11(17)14-13/h3-7H,13H2,1-2H3,(H,14,17)
• InChIKey: UFKUJLNGUGAQQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-oxo-3-(propan-2-yl)-3,4-dihydrophthalazine-1-carbohydrazide
• IUPAC Traditional name: 3-isopropyl-4-oxophthalazine-1-carbohydrazide
• Synonyms: 3-Isopropyl-4-oxo-3,4-dihydro-phthalazine-1-carboxylic acid hydrazide

Database IDs

• MDL Number: MFCD03968028
• PubChem SID: 164287298
• PubChem CID: 3786629

CALCULATED PROPERTIES

• Acid pKa: 11.728452
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.68723965
• LogD (pH = 7.4): 0.6882378
• Log P: 0.68826896
• Molar Refractivity: 68.1616 cm^3
• Polarizability: 25.012728 Å^3
• Polar Surface Area: 87.79 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.067

Product Information

• Purity: 95%