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

• ChemBase ID: 239231
• Molecular Formular: C9H11N3O3
• Molecular Mass: 209.20194
• Monoisotopic Mass: 209.08004123
• SMILES: c12c(n[nH]c(=O)c1)CCN(C(=O)OC)C2
• Canonical SMILES: COC(=O)N1Cc2cc(=O)[nH]nc2CC1
• InChI: InChI=1S/C9H11N3O3/c1-15-9(14)12-3-2-7-6(5-12)4-8(13)11-10-7/h4H,2-3,5H2,1H3,(H,11,13)
• InChIKey: UOLXKNBRTWTILQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22378695
• PubChem SID: 164295141
• PubChem CID: 20441561

CALCULATED PROPERTIES

• Acid pKa: 10.325604
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.6888503
• LogD (pH = 7.4): -0.6893009
• Log P: -0.6888445
• Molar Refractivity: 52.3311 cm^3
• Polarizability: 19.56224 Å^3
• Polar Surface Area: 71.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 189 - 191°C
• Hydrophobicity(logP): -0.88

Product Information

• Purity: 95%