2,5,6-trimethyl-3-oxo-2,3-dihydropyridazine-4-carboxylic acid

• ChemBase ID: 254180
• Molecular Formular: C8H10N2O3
• Molecular Mass: 182.1766
• Monoisotopic Mass: 182.06914219
• SMILES: c1(c(=O)n(nc(c1C)C)C)C(=O)O
• Canonical SMILES: Cc1nn(C)c(=O)c(c1C)C(=O)O
• InChI: InChI=1S/C8H10N2O3/c1-4-5(2)9-10(3)7(11)6(4)8(12)13/h1-3H3,(H,12,13)
• InChIKey: RHIRDMLVZNVVAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5,6-trimethyl-3-oxo-2,3-dihydropyridazine-4-carboxylic acid
• IUPAC Traditional name: 2,5,6-trimethyl-3-oxopyridazine-4-carboxylic acid
• Synonyms: 2,5,6-trimethyl-3-oxo-2,3-dihydropyridazine-4-carboxylic acid

Database IDs

• MDL Number: MFCD06447046
• PubChem SID: 164310090
• PubChem CID: 25323913

CALCULATED PROPERTIES

• Acid pKa: 3.9462206
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.651606
• LogD (pH = 7.4): -3.2795274
• Log P: -0.09042797
• Molar Refractivity: 45.7655 cm^3
• Polarizability: 17.045462 Å^3
• Polar Surface Area: 69.97 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.049

Product Information

• Purity: 95%