1-[2-(propan-2-ylidene)hydrazin-1-yl]phthalazine

• ChemBase ID: 158969
• Molecular Formular: C11H12N4
• Molecular Mass: 200.23978
• Monoisotopic Mass: 200.1061964
• SMILES: c1ccc2c(c1)c(nnc2)NN=C(C)C
• Canonical SMILES: CC(=NNc1nncc2c1cccc2)C
• InChI: InChI=1S/C11H12N4/c1-8(2)13-15-11-10-6-4-3-5-9(10)7-12-14-11/h3-7H,1-2H3,(H,14,15)
• InChIKey: AKFJXINWDQGPHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(propan-2-ylidene)hydrazin-1-yl]phthalazine
• IUPAC Traditional name: 1-[2-(propan-2-ylidene)hydrazin-1-yl]phthalazine
• Synonyms: 1(2H)-Phthalazinone (1-Methylethylidene)hydrazone; HAH; Hydralazine Acetone Azine; Hydralazine Acetone Hydrazone; Acetone Hydralazine Hydrazone; ACETONE PHTHALAZIN-1-YL-HYDRAZONE

Database IDs

• CAS Number: 56173-18-3
• PubChem SID: 162253104
• PubChem CID: 41772

CALCULATED PROPERTIES

• Acid pKa: 12.418641
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5165203
• LogD (pH = 7.4): 1.5720611
• Log P: 1.6076363
• Molar Refractivity: 62.4026 cm^3
• Polarizability: 23.460087 Å^3
• Polar Surface Area: 50.17 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate; Methanol
• Apperance: Dark Yellow Solid
• Melting Point: 99-102°C

Safety Information

• Storage Condition: Hygroscopic, -20°C Freezer, Under Inert Atmosphere

Product Information

• Purity: 98%

DETAILS

Toronto Research Chemicals - A163875

A major metabolite of Hydralazine (H716531).

REFERENCES

• Criscione, L., et al.: J. Cardiov. Pharmacol., 8, 420 (1986)
• Lessen, T., et al.: J. Pharm. Sci., 85, 326 (1986)