(2E)-2-[2-(phthalazin-1-yl)hydrazin-1-ylidene]propanoic acid

• ChemBase ID: 170070
• Molecular Formular: C11H10N4O2
• Molecular Mass: 230.2227
• Monoisotopic Mass: 230.08037558
• SMILES: c1cccc2c1c(nnc2)N/N=C(\C)/C(=O)O
• Canonical SMILES: OC(=O)/C(=N/Nc1nncc2c1cccc2)/C
• InChI: InChI=1S/C11H10N4O2/c1-7(11(16)17)13-15-10-9-5-3-2-4-8(9)6-12-14-10/h2-6H,1H3,(H,14,15)(H,16,17)/b13-7+
• InChIKey: CXGHHASVNBBLOU-NTUHNPAUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-2-[2-(phthalazin-1-yl)hydrazin-1-ylidene]propanoic acid
• IUPAC Traditional name: (2E)-2-[2-(phthalazin-1-yl)hydrazin-1-ylidene]propanoic acid
• Synonyms: 2-[2-(1-Phthalazinyl)hydrazinylidene]propanoic Acid; 2-(1-Phthalazinylhydrazono)propanoic Acid; 1-Phthalazinylhydrazone Pyruvic Acid; Hydralazine Pyruvic Acid Hydrazone

Database IDs

• CAS Number: 67536-13-4
• PubChem SID: 164225980
• PubChem CID: 9576792

CALCULATED PROPERTIES

• Acid pKa: 3.6272075
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.30388442
• LogD (pH = 7.4): -1.4784503
• Log P: 1.440478
• Molar Refractivity: 64.1975 cm^3
• Polarizability: 23.952137 Å^3
• Polar Surface Area: 87.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - H716550

An active metabolite of Hydralazine (H716531) in vivo.

REFERENCES

• Criscione, L., et al.: J. Cardiov. Pharmacol., 8, 420 (1986)