ethyl 3,6-dimethyl-2,5-dihydropyridazine-4-carboxylate

• ChemBase ID: 245214
• Molecular Formular: C9H14N2O2
• Molecular Mass: 182.21966
• Monoisotopic Mass: 182.1055277
• SMILES: C1(=C(NN=C(C1)C)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)C1=C(C)NN=C(C1)C
• InChI: InChI=1S/C9H14N2O2/c1-4-13-9(12)8-5-6(2)10-11-7(8)3/h11H,4-5H2,1-3H3
• InChIKey: IVTMKVBFRFCLET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3,6-dimethyl-2,5-dihydropyridazine-4-carboxylate
• IUPAC Traditional name: ethyl 3,6-dimethyl-2,5-dihydropyridazine-4-carboxylate
• Synonyms: ethyl 3,6-dimethyl-2,5-dihydropyridazine-4-carboxylate

Database IDs

• MDL Number: MFCD03452409
• PubChem SID: 164301124
• PubChem CID: 3502012

CALCULATED PROPERTIES

• Acid pKa: 16.217564
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5264662
• LogD (pH = 7.4): 0.52852595
• Log P: 0.5285523
• Molar Refractivity: 61.3879 cm^3
• Polarizability: 18.983362 Å^3
• Polar Surface Area: 50.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 99 - 101°C
• Hydrophobicity(logP): 2.267

Product Information

• Purity: 95%