methyl 5-(3-hydroxy-6-oxo-1,6-dihydropyridazin-1-yl)-3-oxopentanoate

• ChemBase ID: 62524
• Molecular Formular: C10H12N2O5
• Molecular Mass: 240.21268
• Monoisotopic Mass: 240.07462149
• SMILES: n1(nc(ccc1=O)O)CCC(=O)CC(=O)OC
• Canonical SMILES: COC(=O)CC(=O)CCn1nc(O)ccc1=O
• InChI: InChI=1S/C10H12N2O5/c1-17-10(16)6-7(13)4-5-12-9(15)3-2-8(14)11-12/h2-3H,4-6H2,1H3,(H,11,14)
• InChIKey: KTDSLBMBZKWDOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-(3-hydroxy-6-oxo-1,6-dihydropyridazin-1-yl)-3-oxopentanoate
• IUPAC Traditional name: methyl 5-(3-hydroxy-6-oxopyridazin-1-yl)-3-oxopentanoate
• Synonyms: 5-(3-Hydroxy-6-oxo-6H-pyridazin-1-yl)-3-oxo-pentanoic acid methyl ester

Database IDs

• MDL Number: MFCD15143149
• PubChem SID: 162028263
• PubChem CID: 46949939

CALCULATED PROPERTIES

• Acid pKa: 7.5607815
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.14163816
• LogD (pH = 7.4): -0.08263587
• Log P: -0.087936334
• Molar Refractivity: 57.5181 cm^3
• Polarizability: 21.595896 Å^3
• Polar Surface Area: 96.27 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false