5-methyl-3-oxo-2,3-dihydropyridazine-4-carboxylic acid

• ChemBase ID: 77774
• Molecular Formular: C6H6N2O3
• Molecular Mass: 154.12344
• Monoisotopic Mass: 154.03784206
• SMILES: n1cc(c(c(=O)[nH]1)C(=O)O)C
• Canonical SMILES: OC(=O)c1c(C)cn[nH]c1=O
• InChI: InChI=1S/C6H6N2O3/c1-3-2-7-8-5(9)4(3)6(10)11/h2H,1H3,(H,8,9)(H,10,11)
• InChIKey: RIYUOHRYWJPQBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-3-oxo-2,3-dihydropyridazine-4-carboxylic acid
• IUPAC Traditional name: 5-methyl-3-oxo-2H-pyridazine-4-carboxylic acid
• Synonyms: 2,3-Dihydro-5-methyl-3-oxopyridazine-4-carboxylic acid

Database IDs

• CAS Number: 342402-51-1
• PubChem SID: 162042643
• PubChem CID: 12376260

CALCULATED PROPERTIES

• Acid pKa: 3.6914368
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.377261
• LogD (pH = 7.4): -3.879271
• Log P: -0.57017916
• Molar Refractivity: 36.3923 cm^3
• Polarizability: 13.418496 Å^3
• Polar Surface Area: 78.76 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant