ethyl 3,6-dimethylpyridazine-4-carboxylate

• ChemBase ID: 245413
• Molecular Formular: C9H12N2O2
• Molecular Mass: 180.20378
• Monoisotopic Mass: 180.08987763
• SMILES: c1(C(=O)OCC)c(nnc(c1)C)C
• Canonical SMILES: CCOC(=O)c1cc(C)nnc1C
• InChI: InChI=1S/C9H12N2O2/c1-4-13-9(12)8-5-6(2)10-11-7(8)3/h5H,4H2,1-3H3
• InChIKey: IZRJQEVPEGZWRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3,6-dimethylpyridazine-4-carboxylate
• IUPAC Traditional name: ethyl 3,6-dimethylpyridazine-4-carboxylate
• Synonyms: ethyl 3,6-dimethylpyridazine-4-carboxylate

Database IDs

• MDL Number: MFCD23144057
• PubChem SID: 164301323
• PubChem CID: 45069300

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.39870918
• LogD (pH = 7.4): 0.3988272
• Log P: 0.3988287
• Molar Refractivity: 49.7213 cm^3
• Polarizability: 18.366402 Å^3
• Polar Surface Area: 52.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 49 - 51°C
• Hydrophobicity(logP): 1.185

Product Information

• Purity: 95%