1-(1,1-dioxo-1λ6-thiolan-3-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid

• ChemBase ID: 115942
• Molecular Formular: C12H16N2O4S
• Molecular Mass: 284.33144
• Monoisotopic Mass: 284.083078
• SMILES: c1(nn(c2c1CCCC2)C1CS(=O)(=O)CC1)C(=O)O
• Canonical SMILES: OC(=O)c1nn(c2c1CCCC2)C1CCS(=O)(=O)C1
• InChI: InChI=1S/C12H16N2O4S/c15-12(16)11-9-3-1-2-4-10(9)14(13-11)8-5-6-19(17,18)7-8/h8H,1-7H2,(H,15,16)
• InChIKey: XJWKTFSPDLRWAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1,1-dioxo-1λ^6-thiolan-3-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid
• IUPAC Traditional name: 1-(1,1-dioxo-1λ^6-thiolan-3-yl)-4,5,6,7-tetrahydroindazole-3-carboxylic acid
• Synonyms: 1-(1,1-dioxidotetrahydro-3-thienyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid

Database IDs

• MDL Number: MFCD08436268
• PubChem SID: 162100473
• PubChem CID: 24271320

CALCULATED PROPERTIES

• Acid pKa: 3.153944
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.8814437
• LogD (pH = 7.4): -3.0125668
• Log P: 0.4409706
• Molar Refractivity: 79.9103 cm^3
• Polarizability: 26.907482 Å^3
• Polar Surface Area: 89.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.099

Product Information

• Purity: 95%