sodium 4-{2-[3-(4-nitrophenyl)-5-oxo-1-phenyl-4,5-dihydro-1H-pyrazol-4-ylidene]hydrazin-1-yl}benzene-1-sulfonate hydrate

• ChemBase ID: 154656
• Molecular Formular: C21H16N5NaO7S
• Molecular Mass: 505.43581
• Monoisotopic Mass: 505.06681316
• SMILES: c1ccc(cc1)N1C(=O)/C(=N\Nc2ccc(cc2)S(=O)(=O)[O-])/C(=N1)c1ccc(cc1)[N+](=O)[O-].O.[Na+]
• Canonical SMILES: O=C1/C(=N\Nc2ccc(cc2)S(=O)(=O)[O-])/C(=NN1c1ccccc1)c1ccc(cc1)[N+](=O)[O-].O.[Na+]
• InChI: InChI=1S/C21H15N5O6S.Na.H2O/c27-21-20(23-22-15-8-12-18(13-9-15)33(30,31)32)19(14-6-10-17(11-7-14)26(28)29)24-25(21)16-4-2-1-3-5-16;;/h1-13,22H,(H,30,31,32);;1H2/q;+1;/p-1
• InChIKey: KLXUVMQUEDKCKG-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 4-{2-[3-(4-nitrophenyl)-5-oxo-1-phenyl-4,5-dihydro-1H-pyrazol-4-ylidene]hydrazin-1-yl}benzene-1-sulfonate hydrate
• IUPAC Traditional name: sodium 4-{2-[3-(4-nitrophenyl)-5-oxo-1-phenylpyrazol-4-ylidene]hydrazin-1-yl}benzenesulfonate hydrate
• Synonyms: 4-[2-[1,5-dihydro-3-(4-nitrophenyl)-5-oxo-1-phenyl-4H-pyrazol-4-ylidene]hydrazinyl]-benzenesulfonic acid sodium salt hydrate; PHPS1 sodium salt hydrate

Database IDs

• CAS Number: 314291-83-3(freeacid)
• PubChem SID: 162248794
• PubChem CID: 71311928

CALCULATED PROPERTIES

• Acid pKa: -2.4878204
• H Acceptors: 9
• H Donor: 1
• LogD (pH = 5.5): 2.1672618
• LogD (pH = 7.4): 2.1671567
• Log P: 2.813276
• Molar Refractivity: 119.1185 cm^3
• Polarizability: 44.529957 Å^3
• Polar Surface Area: 160.08 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: DMSO: soluble10 mg/mL, clear (warmed)
• Apperance: red solid

Safety Information

• Storage Condition: desiccated
• German water hazard class: 2
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C21H15N5O6S · xNa+ · yH2O

DETAILS

Sigma Aldrich - P0039

Biochem/physiol Actions
Shp-2 is a Src Homology-2 (SH2) containing phosphatase that regulates growth factor signalling. The enzyme is expressed ubiquitously in mammalian tissues and plays essential roles in development. It is also implicated in various pathological states. PHPS1 is a selective inhibitor of Shp-2 and blocks Shp-2 dependent downstream signalling.