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

• ChemBase ID: 231234
• Molecular Formular: C11H12N4O2
• Molecular Mass: 232.23858
• Monoisotopic Mass: 232.09602564
• SMILES: c1(nn(c(=O)c2c1cccc2)CC)C(=O)NN
• Canonical SMILES: NNC(=O)c1nn(CC)c(=O)c2c1cccc2
• InChI: InChI=1S/C11H12N4O2/c1-2-15-11(17)8-6-4-3-5-7(8)9(14-15)10(16)13-12/h3-6H,2,12H2,1H3,(H,13,16)
• InChIKey: SMNBYAWGLAGBJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethyl-4-oxo-3,4-dihydrophthalazine-1-carbohydrazide
• IUPAC Traditional name: 3-ethyl-4-oxophthalazine-1-carbohydrazide
• Synonyms: 3-Ethyl-4-oxo-3,4-dihydro-phthalazine-1-carboxylic acid hydrazide

Database IDs

• MDL Number: MFCD03964702
• PubChem SID: 164287144
• PubChem CID: 2384609

CALCULATED PROPERTIES

• Acid pKa: 11.632202
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.27066454
• LogD (pH = 7.4): 0.2716582
• Log P: 0.27169397
• Molar Refractivity: 63.7428 cm^3
• Polarizability: 23.180658 Å^3
• Polar Surface Area: 87.79 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.242

Product Information

• Purity: 95%