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

• ChemBase ID: 231464
• Molecular Formular: C12H14N4O2
• Molecular Mass: 246.26516
• Monoisotopic Mass: 246.11167571
• SMILES: c1(nn(c(=O)c2c1cccc2)CCC)C(=O)NN
• Canonical SMILES: CCCn1nc(C(=O)NN)c2c(c1=O)cccc2
• InChI: InChI=1S/C12H14N4O2/c1-2-7-16-12(18)9-6-4-3-5-8(9)10(15-16)11(17)14-13/h3-6H,2,7,13H2,1H3,(H,14,17)
• InChIKey: DQTXLPWUPHPJBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03970789
• PubChem SID: 164287374
• PubChem CID: 2405857

CALCULATED PROPERTIES

• Acid pKa: 11.728877
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.793187
• LogD (pH = 7.4): 0.79418516
• Log P: 0.79421633
• Molar Refractivity: 68.2668 cm^3
• Polarizability: 25.01276 Å^3
• Polar Surface Area: 87.79 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.287

Product Information

• Purity: 95%