1-methyl-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxylic acid

• ChemBase ID: 18621
• Molecular Formular: C6H8N2O3
• Molecular Mass: 156.13932
• Monoisotopic Mass: 156.05349213
• SMILES: N1=C(C(=O)O)CCC(=O)N1C
• Canonical SMILES: O=C1CCC(=NN1C)C(=O)O
• InChI: InChI=1S/C6H8N2O3/c1-8-5(9)3-2-4(7-8)6(10)11/h2-3H2,1H3,(H,10,11)
• InChIKey: QAMPBVPSOZEYTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxylic acid
• IUPAC Traditional name: 1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxylic acid
• Synonyms: 1-methyl-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxylic acid; 1-Methyl-6-oxo-1,4,5,6-tetrahydro-pyridazine-3-carboxylic acid

Database IDs

• CAS Number: 33548-32-2
• MDL Number: MFCD06496437
• PubChem SID: 160981928
• PubChem CID: 4736916

CALCULATED PROPERTIES

• Acid pKa: 3.001443
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.7002907
• LogD (pH = 7.4): -3.71345
• Log P: -0.23902938
• Molar Refractivity: 36.059 cm^3
• Polarizability: 13.672906 Å^3
• Polar Surface Area: 69.97 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 156 - 158°C
• Hydrophobicity(logP): -0.305

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%