benzyl 3-oxo-2H,3H,5H,6H,7H,8H-pyrido[4,3-c]pyridazine-6-carboxylate

• ChemBase ID: 284426
• Molecular Formular: C15H15N3O3
• Molecular Mass: 285.2979
• Monoisotopic Mass: 285.11134136
• SMILES: c12c(n[nH]c(=O)c1)CCN(C(=O)OCc1ccccc1)C2
• Canonical SMILES: O=C(N1CCc2c(C1)cc(=O)[nH]n2)OCc1ccccc1
• InChI: InChI=1S/C15H15N3O3/c19-14-8-12-9-18(7-6-13(12)16-17-14)15(20)21-10-11-4-2-1-3-5-11/h1-5,8H,6-7,9-10H2,(H,17,19)
• InChIKey: FQNXZPKTMZUIDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl 3-oxo-2H,3H,5H,6H,7H,8H-pyrido[4,3-c]pyridazine-6-carboxylate
• IUPAC Traditional name: benzyl 3-oxo-2H,5H,7H,8H-pyrido[4,3-c]pyridazine-6-carboxylate
• Synonyms: benzyl 3-oxo-2H,3H,5H,6H,7H,8H-pyrido[4,3-c]pyridazine-6-carboxylate

Database IDs

• MDL Number: MFCD20502145
• PubChem SID: 180669957
• PubChem CID: 54595977

CALCULATED PROPERTIES

• Acid pKa: 10.325603
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0356228
• LogD (pH = 7.4): 1.0351722
• Log P: 1.0356286
• Molar Refractivity: 76.9437 cm^3
• Polarizability: 29.065107 Å^3
• Polar Surface Area: 71.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 175 - 177°C
• Hydrophobicity(logP): 1.338

Product Information

• Purity: 95%