1-(1,1-dioxo-1λ6-thiolan-3-yl)-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxylic acid

• ChemBase ID: 50902
• Molecular Formular: C9H12N2O5S
• Molecular Mass: 260.26698
• Monoisotopic Mass: 260.04669249
• SMILES: N1=C(C(=O)O)CCC(=O)N1C1CS(=O)(=O)CC1
• Canonical SMILES: O=C1CCC(=NN1C1CCS(=O)(=O)C1)C(=O)O
• InChI: InChI=1S/C9H12N2O5S/c12-8-2-1-7(9(13)14)10-11(8)6-3-4-17(15,16)5-6/h6H,1-5H2,(H,13,14)
• InChIKey: MFBQOHXMMCTIFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1,1-dioxo-1λ^6-thiolan-3-yl)-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxylic acid; 1-(1,1-dioxo-1$l^{6}-thiolan-3-yl)-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxylic acid
• IUPAC Traditional name: 1-(1,1-dioxo-1λ^6-thiolan-3-yl)-6-oxo-4,5-dihydropyridazine-3-carboxylic acid; 1-(1,1-dioxo-1$l^{6}-thiolan-3-yl)-6-oxo-4,5-dihydropyridazine-3-carboxylic acid
• Synonyms: 1-(1,1-Dioxidetetrahydrothien-3-yl)-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxylic acid; 1-(1,1-dioxidotetrahydro-3-thienyl)-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxylic acid; 1-(1,1-dioxidotetrahydrothien-3-yl)-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxylic acid; 1-(1,1-Dioxo-tetrahydro-1lambda*6*-thiophen-3-yl)-6-oxo-1,4,5,6-tetrahydro-pyridazine-3-carboxylic a; 1-(1,1-dioxidotetrahydrothiophen-3-yl)-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxylic acid

Database IDs

• CAS Number: 732291-88-2
• MDL Number: MFCD04633433
• PubChem SID: 162055665
• PubChem CID: 3161253

CALCULATED PROPERTIES

• Acid pKa: 2.5822542
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -4.282222
• LogD (pH = 7.4): -4.9666147
• Log P: -1.4589458
• Molar Refractivity: 56.61 cm^3
• Polarizability: 22.750216 Å^3
• Polar Surface Area: 104.11 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 138 - 140°C
• Partition Coefficient: -1.186
• Hydrophobicity(logP): -1.901

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%