ethyl 3-chloro-5H,6H,7H,8H-pyrido[4,3-c]pyridazine-6-carboxylate

• ChemBase ID: 275377
• Molecular Formular: C10H12ClN3O2
• Molecular Mass: 241.67418
• Monoisotopic Mass: 241.06180432
• SMILES: N1(C(=O)OCC)Cc2c(nnc(c2)Cl)CC1
• Canonical SMILES: CCOC(=O)N1CCc2c(C1)cc(nn2)Cl
• InChI: InChI=1S/C10H12ClN3O2/c1-2-16-10(15)14-4-3-8-7(6-14)5-9(11)13-12-8/h5H,2-4,6H2,1H3
• InChIKey: VJSCICINBIBEOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-chloro-5H,6H,7H,8H-pyrido[4,3-c]pyridazine-6-carboxylate
• IUPAC Traditional name: ethyl 3-chloro-5H,7H,8H-pyrido[4,3-c]pyridazine-6-carboxylate
• Synonyms: ethyl 3-chloro-5H,6H,7H,8H-pyrido[4,3-c]pyridazine-6-carboxylate

Database IDs

• MDL Number: MFCD07779187
• PubChem SID: 164331287
• PubChem CID: 12582766

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.8141267
• LogD (pH = 7.4): 0.8141274
• Log P: 0.8141274
• Molar Refractivity: 61.5484 cm^3
• Polarizability: 22.810991 Å^3
• Polar Surface Area: 55.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 106 - 108°C
• Hydrophobicity(logP): 1.158

Product Information

• Purity: 95%