1-[(E)-2-(2,3-dimethylbut-2-en-1-ylidene)hydrazin-1-yl]phthalazine

• ChemBase ID: 163083
• Molecular Formular: C14H16N4
• Molecular Mass: 240.30364
• Monoisotopic Mass: 240.13749653
• SMILES: c12c(cnnc1N/N=C/C(=C(C)C)C)cccc2
• Canonical SMILES: CC(=C(/C=N/Nc1nncc2c1cccc2)C)C
• InChI: InChI=1S/C14H16N4/c1-10(2)11(3)8-15-17-14-13-7-5-4-6-12(13)9-16-18-14/h4-9H,1-3H3,(H,17,18)/b15-8+
• InChIKey: LVQZZRKILVIMCU-OVCLIPMQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(E)-2-(2,3-dimethylbut-2-en-1-ylidene)hydrazin-1-yl]phthalazine
• IUPAC Traditional name: 1-[(E)-2-(2,3-dimethylbut-2-en-1-ylidene)hydrazin-1-yl]phthalazine
• Synonyms: 4-Methyl-3-Penten-2-one 2-(1-phthalazinyl)hydrazone; 1(2H)-Phthalazinone (1,3-Dimethyl-2-butenylidene)hydrazone; Buterazine; DJ 1461; Budralazine

Database IDs

• CAS Number: 36798-79-5
• PubChem SID: 162257218
• PubChem CID: 71314291

CALCULATED PROPERTIES

• Acid pKa: 12.849976
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6733475
• LogD (pH = 7.4): 2.8228087
• Log P: 2.9012344
• Molar Refractivity: 76.8864 cm^3
• Polarizability: 28.765646 Å^3
• Polar Surface Area: 50.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - B689515

Budralazine a new antihypertensive agent. Budralazine is a direct-acting vasodilator.

REFERENCES

• Moroi, R. et al.: Chem. Pharmac. Bull., 24, 2850 (1976)
• Ono, K. et al.: Xenobiotica, 9, 227 (1976)
• Yoshioka, M. et al.: Prog. Hypertens., 1992, 309 (1976)