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编号: 154656
• 分子式: C21H16N5NaO7S
• 平均质量: 505.43581
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: 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传统名: sodium 4-{2-[3-(4-nitrophenyl)-5-oxo-1-phenylpyrazol-4-ylidene]hydrazin-1-yl}benzenesulfonate hydrate
• 别名: 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

登记号

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

理论计算性质

• Acid pKa: -2.4878204
• 质子受体: 9
• 质子供体: 1
• LogD (pH = 5.5): 2.1672618
• LogD (pH = 7.4): 2.1671567
• Log P: 2.813276
• 摩尔折射率: 119.1185 cm^3
• 极化性: 44.529957 Å^3
• 极化表面积: 160.08 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: DMSO: soluble10 mg/mL, clear (warmed)
• 外观: red solid

安全信息

• 保存条件: desiccated
• 德国WGK号: 2
• 保存温度: 2-8°C

产品相关信息

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

详细说明

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.