ethyl 3-chloro-5,6-diphenylpyridazine-4-carboxylate

• ChemBase ID: 79797
• Molecular Formular: C19H15ClN2O2
• Molecular Mass: 338.7876
• Monoisotopic Mass: 338.08220541
• SMILES: n1nc(c(c(c1c1ccccc1)c1ccccc1)C(=O)OCC)Cl
• Canonical SMILES: CCOC(=O)c1c(Cl)nnc(c1c1ccccc1)c1ccccc1
• InChI: InChI=1S/C19H15ClN2O2/c1-2-24-19(23)16-15(13-9-5-3-6-10-13)17(21-22-18(16)20)14-11-7-4-8-12-14/h3-12H,2H2,1H3
• InChIKey: LFVRLXRBMMFAGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-chloro-5,6-diphenylpyridazine-4-carboxylate
• IUPAC Traditional name: ethyl 3-chloro-5,6-diphenylpyridazine-4-carboxylate
• Synonyms: ethyl 3-chloro-5,6-diphenylpyridazine-4-carboxylate

Database IDs

• MDL Number: MFCD00205070
• PubChem SID: 162044560
• PubChem CID: 254401

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.640611
• LogD (pH = 7.4): 4.640611
• Log P: 4.640611
• Molar Refractivity: 96.3048 cm^3
• Polarizability: 38.71703 Å^3
• Polar Surface Area: 52.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 111-115°C

Safety Information

• Storage Warning: Harmful/Irritant