1,2-diethyl 1,2,3,6-tetrahydropyridazine-1,2-dicarboxylate

• ChemBase ID: 82825
• Molecular Formular: C10H16N2O4
• Molecular Mass: 228.24504
• Monoisotopic Mass: 228.111007
• SMILES: N1(N(C(=O)OCC)CC=CC1)C(=O)OCC
• Canonical SMILES: CCOC(=O)N1CC=CCN1C(=O)OCC
• InChI: InChI=1S/C10H16N2O4/c1-3-15-9(13)11-7-5-6-8-12(11)10(14)16-4-2/h5-6H,3-4,7-8H2,1-2H3
• InChIKey: QJTXVDDNYXLLDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2-diethyl 1,2,3,6-tetrahydropyridazine-1,2-dicarboxylate
• IUPAC Traditional name: 1,2-diethyl 3,6-dihydropyridazine-1,2-dicarboxylate
• Synonyms: diethyl 1,2,3,6-tetrahydropyridazine-1,2-dicarboxylate

Database IDs

• CAS Number: 35691-30-6
• MDL Number: MFCD00173939
• PubChem SID: 162069944
• PubChem CID: 281966

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.1355033
• LogD (pH = 7.4): 1.1355033
• Log P: 1.1355033
• Molar Refractivity: 58.2192 cm^3
• Polarizability: 22.082174 Å^3
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true