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

• ChemBase ID: 271938
• Molecular Formular: C7H10N2O3
• Molecular Mass: 170.1659
• Monoisotopic Mass: 170.06914219
• SMILES: N1=C(C(=O)O)CCC(=O)N1CC
• Canonical SMILES: CCN1N=C(CCC1=O)C(=O)O
• InChI: InChI=1S/C7H10N2O3/c1-2-9-6(10)4-3-5(8-9)7(11)12/h2-4H2,1H3,(H,11,12)
• InChIKey: XRORRKQSIDGTSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxylic acid
• IUPAC Traditional name: 1-ethyl-6-oxo-4,5-dihydropyridazine-3-carboxylic acid
• Synonyms: 1-ethyl-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxylic acid

Database IDs

• MDL Number: MFCD12193250
• PubChem SID: 164327848
• PubChem CID: 43398753

CALCULATED PROPERTIES

• Acid pKa: 3.1337595
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.2214828
• LogD (pH = 7.4): -3.3386078
• Log P: 0.11777858
• Molar Refractivity: 40.8076 cm^3
• Polarizability: 15.481996 Å^3
• Polar Surface Area: 69.97 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 147 - 149°C
• Hydrophobicity(logP): 0.224

Product Information

• Purity: 95%