6-oxo-1-propyl-1,6-dihydropyridazine-3-carboxylic acid

• ChemBase ID: 234316
• Molecular Formular: C8H10N2O3
• Molecular Mass: 182.1766
• Monoisotopic Mass: 182.06914219
• SMILES: n1c(ccc(=O)n1CCC)C(=O)O
• Canonical SMILES: CCCn1nc(ccc1=O)C(=O)O
• InChI: InChI=1S/C8H10N2O3/c1-2-5-10-7(11)4-3-6(9-10)8(12)13/h3-4H,2,5H2,1H3,(H,12,13)
• InChIKey: DJHVQCITSVMNLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-oxo-1-propyl-1,6-dihydropyridazine-3-carboxylic acid
• IUPAC Traditional name: 6-oxo-1-propylpyridazine-3-carboxylic acid
• Synonyms: 6-oxo-1-propyl-1,6-dihydropyridazine-3-carboxylic acid

Database IDs

• MDL Number: MFCD05263570
• PubChem SID: 164290226
• PubChem CID: 2119245

CALCULATED PROPERTIES

• Acid pKa: 3.1114926
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.5942665
• LogD (pH = 7.4): -2.694058
• Log P: 0.76570296
• Molar Refractivity: 46.4016 cm^3
• Polarizability: 17.045462 Å^3
• Polar Surface Area: 69.97 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 132 - 134°C
• Hydrophobicity(logP): 0.361

Product Information

• Purity: 95%