L-GLUTAMIC ACID GAMMA-(3-CARBOXY-4-NITROANILIDE) AMMONIUM SALT CAS#: 63699-78-5; 凯望编码 (ChemWhat Code): 85895
Identification
| 英文名 | L-GLUTAMIC ACID GAMMA-(3-CARBOXY-4-NITROANILIDE) AMMONIUM SALT |
| IUPAC Name | 5-[[(4S)-4-amino-4-carboxybutanoyl]amino]-2-nitrobenzoic acid;azane |
| 分子结构 | |
| CAS编号 | 63699-78-5 |
| EINECS Number | 264-418-7 |
| MDL Number | MFCD00058243 |
| Beilstein Registry Number | 105692 |
| 别名 | Ammonium (S)-5-((4-amino-4-carboxy-1-oxobutyl)amino)-2-nitrobenzoate Ammonium (S)-5-(4-amino-4-carboxybutanamido)-2-nitrobenzoate Ammonium 5-(L-γ-glutamylamino)-2-nitrobenzoate [IUPAC name – generated by ACD/Name] Ammonium-5-(L-γ-glutamylamino)-2-nitrobenzoat |
| 分子式 | C12H12N3O7NH4 |
| 分子量 | 328.28 |
| InChI | InChI=1S/C12H13N3O7.H3N/c13-8(12(19)20)2-4-10(16)14-6-1-3-9(15(21)22)7(5-6)11(17)18;/h1,3,5,8H,2,4,13H2,(H,14,16)(H,17,18)(H,19,20);1H3/t8-;/m0./s1 |
| InChI Key | GFABNNMTRVBLPZ-QRPNPIFTSA-N |
| Canonical SMILES | NC@@H[O-])c(C(=O)[O-])c1)C(=O)O.[NH4+] |
| Patent Information |
| No data available |
Physical Data
| Appearance | Light yellow to yellow solid |
| Solubility | H2O: 100 mg/mL, clear, yellow-green |
| Flash Point | No data available |
| Refractive index | No data available |
| Sensitivity | No data available |
| Chromatographic data |
| HPLC (High performance liquid chromatography) |
Spectra
| Description (NMR Spectroscopy) | Nucleus (NMR Spectroscopy) | Solvents (NMR Spectroscopy) |
| Chemical shifts, Spectrum | 1H | dimethylsulfoxide-d6 |
| Chemical shifts | 13C | dimethylsulfoxide-d6 |
| Description (Mass Spectrometry) |
| liquid chromatography mass spectrometry (LCMS), spectrum |
Route of Synthesis (ROS)
| Conditions | Yield |
| With hydrazine hydrate In acetonitrile at 20℃; Experimental Procedure (2) Synthesis of compound Glupa-C Dissolve 15 g of Intermediate B in 150 ml of acetonitrile under stirring at room temperature; add 20 ml of 28% hydrazine hydrate solution to the reaction solution dropwise, and stir at room temperature overnight; TLC showed that the reaction was complete, filtered, the filter cake was dissolved in water, adjusted to pH 5-6 with 1N hydrochloric acid solution, and stirred at room temperature for 8 hours. Filter, extract the filtrate with ethyl acetate three times, add acetonitrile to the water phase and stir overnight, filter, and dissolve the filter cake with water. After ammoniumization of the ionic resin column, the product-containing fractions are collected and recrystallized to obtain compound Glupa-C: 7.5 g, yield: 67%; | 67% |
Safety and Hazards
| GHS Hazard Statements | Not Classified |
Other Data
| Transportation | NONH for all modes of transport |
| Under the room temperature and away from light | |
| HS Code | No data available |
| Storage | Under the room temperature and away from light |
| Shelf Life | 1 year |
| Market Price | USD |
| Druglikeness | |
| Lipinski rules component | |
| 分子量 | 328.282 |
| logP | -2.486 |
| HBA | 8 |
| HBD | 5 |
| Matching Lipinski Rules | 4 |
| Veber rules component | |
| Polar Surface Area (PSA) | 85.35 |
| Rotatable Bond (RotB) | 8 |
| Matching Veber Rules | 2 |
| Use Pattern |
| GGTP is a specific chromogenic substrate for Gamma-Glutamyl Transferase (GGT / γ-GT) detection. |
| It is mainly used in: Clinical in vitro diagnostic (IVD) reagents for serum liver function testing GGT enzyme activity assay on automatic biochemical analyzers Biochemical research, enzyme kinetics study Quality control and calibration of diagnostic kits It releases chromogenic nitroaniline after enzymatic hydrolysis, and the absorbance change at 405 nm is used to quantify GGT activity in blood samples, which is an important marker for liver and biliary diseases. |
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认证生产商 | |
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