2-[1-(1,1-dioxo-1λ6-thiolan-3-yl)-5-oxo-2,5-dihydro-1H-pyrazol-3-yl]acetic acid

• ChemBase ID: 249259
• Molecular Formular: C9H12N2O5S
• Molecular Mass: 260.26698
• Monoisotopic Mass: 260.04669249
• SMILES: n1(c(=O)cc([nH]1)CC(=O)O)C1CS(=O)(=O)CC1
• Canonical SMILES: OC(=O)Cc1[nH]n(c(=O)c1)C1CCS(=O)(=O)C1
• InChI: InChI=1S/C9H12N2O5S/c12-8-3-6(4-9(13)14)10-11(8)7-1-2-17(15,16)5-7/h3,7,10H,1-2,4-5H2,(H,13,14)
• InChIKey: NVXIIFMTKHSNJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(1,1-dioxo-1λ^6-thiolan-3-yl)-5-oxo-2,5-dihydro-1H-pyrazol-3-yl]acetic acid
• IUPAC Traditional name: [1-(1,1-dioxo-1λ^6-thiolan-3-yl)-5-oxo-2H-pyrazol-3-yl]acetic acid
• Synonyms: [1-(1,1-dioxidotetrahydrothien-3-yl)-5-oxo-2,5-dihydro-1H-pyrazol-3-yl]acetic acid

Database IDs

• MDL Number: MFCD06655651
• PubChem SID: 164305169
• PubChem CID: 4962221

CALCULATED PROPERTIES

• Acid pKa: 3.6330857
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -4.1065245
• LogD (pH = 7.4): -5.568985
• Log P: -2.242809
• Molar Refractivity: 68.9438 cm^3
• Polarizability: 22.900976 Å^3
• Polar Surface Area: 103.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 168 - 170°C
• Hydrophobicity(logP): -3.895

Product Information

• Purity: 95%