methyl 6-oxo-1,6-dihydropyridazine-3-carboxylate

• ChemBase ID: 88304
• Molecular Formular: C6H6N2O3
• Molecular Mass: 154.12344
• Monoisotopic Mass: 154.03784206
• SMILES: [nH]1nc(C(=O)OC)ccc1=O
• Canonical SMILES: COC(=O)c1ccc(=O)[nH]n1
• InChI: InChI=1S/C6H6N2O3/c1-11-6(10)4-2-3-5(9)8-7-4/h2-3H,1H3,(H,8,9)
• InChIKey: REYKVZJYIFOXTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-oxo-1,6-dihydropyridazine-3-carboxylate
• IUPAC Traditional name: methyl 6-oxo-1H-pyridazine-3-carboxylate
• Synonyms: methyl 6-oxo-1,6-dihydropyridazine-3-carboxylate; 1,6-Dihydro-3-(methoxycarbonyl)-6-oxopyridazine; Methyl 1,6-dihydro-6-oxopyridazine-3-carboxylate

Database IDs

• CAS Number: 63001-30-9
• MDL Number: MFCD17015975; MFCD08166726
• PubChem SID: 162075279
• PubChem CID: 9124994

CALCULATED PROPERTIES

• Acid pKa: 9.856873
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.041907
• LogD (pH = 7.4): 0.040582754
• Log P: 0.041923918
• Molar Refractivity: 37.0014 cm^3
• Polarizability: 13.648824 Å^3
• Polar Surface Area: 67.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 188 - 190°C; 189-191°C
• Partition Coefficient: 0.023
• Hydrophobicity(logP): -1.26

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%; 95+%