1-(2-methoxyethyl)-6-oxo-1,6-dihydropyridazine-3-carboxylic acid

• ChemBase ID: 31645
• Molecular Formular: C8H10N2O4
• Molecular Mass: 198.176
• Monoisotopic Mass: 198.06405681
• SMILES: n1c(ccc(=O)n1CCOC)C(=O)O
• Canonical SMILES: COCCn1nc(ccc1=O)C(=O)O
• InChI: InChI=1S/C8H10N2O4/c1-14-5-4-10-7(11)3-2-6(9-10)8(12)13/h2-3H,4-5H2,1H3,(H,12,13)
• InChIKey: RSOSHWXWMIHOSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methoxyethyl)-6-oxo-1,6-dihydropyridazine-3-carboxylic acid
• IUPAC Traditional name: 1-(2-methoxyethyl)-6-oxopyridazine-3-carboxylic acid
• Synonyms: 1-(2-Methoxy-ethyl)-6-oxo-1,6-dihydro-pyridazine-3-carboxylic acid; 1-(2-methoxyethyl)-6-oxo-1,6-dihydropyridazine-3-carboxylic acid

Database IDs

• MDL Number: MFCD07838420
• PubChem SID: 160994952
• PubChem CID: 8899701

CALCULATED PROPERTIES

• Acid pKa: 2.9523127
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.666438
• LogD (pH = 7.4): -3.6405888
• Log P: -0.16060291
• Molar Refractivity: 48.1725 cm^3
• Polarizability: 17.805317 Å^3
• Polar Surface Area: 79.2 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 156 - 158°C
• Hydrophobicity(logP): -1.429

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%