ethyl 2-[2-(6-chloropyridazin-3-yl)hydrazin-1-ylidene]propanoate

• ChemBase ID: 79070
• Molecular Formular: C9H11ClN4O2
• Molecular Mass: 242.66224
• Monoisotopic Mass: 242.05705329
• SMILES: N(=C(\C(=O)OCC)/C)/Nc1ccc(nn1)Cl
• Canonical SMILES: C/C(=N\Nc1ccc(nn1)Cl)/C(=O)OCC
• InChI: InChI=1S/C9H11ClN4O2/c1-3-16-9(15)6(2)11-13-8-5-4-7(10)12-14-8/h4-5H,3H2,1-2H3,(H,13,14)
• InChIKey: JOVFXFVDIBNVDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[2-(6-chloropyridazin-3-yl)hydrazin-1-ylidene]propanoate
• IUPAC Traditional name: ethyl 2-[2-(6-chloropyridazin-3-yl)hydrazin-1-ylidene]propanoate
• Synonyms: ethyl 2-[2-(6-chloropyridazin-3-yl)hydrazono]propanoate

Database IDs

• MDL Number: MFCD00117636
• PubChem SID: 162043833
• PubChem CID: 9582108

CALCULATED PROPERTIES

• Acid pKa: 5.2863727
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.7298106
• LogD (pH = 7.4): 0.5467789
• Log P: 2.138011
• Molar Refractivity: 63.1311 cm^3
• Polarizability: 22.45112 Å^3
• Polar Surface Area: 76.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true