4-nitrophenylglycolic acid CAS#: 10098-39-2; 凯望编码 (ChemWhat Code): 128786
Identification
| 英文名 | 4-nitrophenylglycolic acid |
| IUPAC Name | 2-hydroxy-2-(4-nitrophenyl)acetic acid |
| 分子结构 |  |
| CAS编号 | 10098-39-2 |
| EINECS Number | 233-233-3 |
| MDL Number | MFCD04971202 |
| Beilstein Registry Number | 105692 |
| 别名 | 2-hydroxy-2-(4-nitrophenyl)acetic acidp-Nitro-mandelsaeurep-nitromandelic acid4-Nitro-mandelsaeure |
| 分子式 | C8H7NO5 |
| 分子量 | 197.145 |
| InChI | InChI=1S/C8H7NO5/c10-7(8(11)12)5-1-3-6(4-2-5)9(13)14/h1-4,7,10H,(H,11,12) |
| InChI Key | ZSMJZVLXJDNZHG-UHFFFAOYSA-N |
| Canonical SMILES | c1cc(ccc1C(C(=O)O)O)[N+](=O)[O-] |
| Patent Information | ||
| Patent ID | Title | Publication Date |
| US3985738 | 7-(D-α-Hydroxy-2-arylacetamido)-3-(tetrazolo-[4,5-b]pyridazin-6-ylthiomethyl)-3-cephem-4-carboxylic acids | 1976 |
| US4112228 | 7-(D-α-Hydroxy-2-arylacetamido)-3-(2-carboxyalkyl-2,3-dihydro-s-triazolo-[4,3-b]pyridazin-3-on-6-ylthiomethyl)-3-cephem-4-carboxylic acids and derivatives | 1978 |
Physical Data
| Appearance | Off-white solid |
| Solubility | No data available |
| Flash Point | No data available |
| Refractive index | No data available |
| Sensitivity | No data available |
| Melting Point, °C | Solvent (Melting Point) |
| 238 – 240 | |
| 160 – 161 | |
| 130 | diethyl ether, benzene |
| 126 – 127 | H2O |
| 126 – 127 | toluene |
| Description (Association (MCS)) | Solvent (Association (MCS)) | Temperature (Association (MCS)), °C | Partner (Association (MCS)) |
| Stability constant of the complex with … | aq. acetic acid | 14.85 – 29.85 | bis(2,2′-bipyridyl)copper(II) permangamate |
| Stability constant of the complex with … | 29.9 – 59.9 | benzyltrimethylammonium tribromide | |
| Stability constant of the complex with … | dimethylsulfoxide | 14.9 – 44.9 | pyridinium fluorochromate |
Spectra
| Description (NMR Spectroscopy) | Nucleus (NMR Spectroscopy) | Solvents (NMR Spectroscopy) | Frequency (NMR Spectroscopy), MHz |
| Chemical shifts | 1H | chloroform-d1 | 400 |
| Chemical shifts | 13C | dimethylsulfoxide-d6 | 75 |
| 1H | tetradeuteriomethanol |
| Description (IR Spectroscopy) |
| Bands |
| Spectrum |
| Description (UV/VIS Spectroscopy) | Solvent (UV/VIS Spectroscopy) | Comment (UV/VIS Spectroscopy) | Absorption Maxima (UV/VIS), nm | Ext./Abs. Coefficient, l·mol-1cm-1 |
| neutral aq. solution | 285 | 10100 | ||
| Absorption maxima | H2O | Ratio of solvents: 0.1N | 280 | 9300 |
| Spectrum | H2O | Remark: pH 7 |
Route of Synthesis (ROS)
| Conditions | Yield |
| With hydrogenchloride; glacial acetic acid In lithium hydroxide monohydrate at 10 – 20℃; for 6h; | 90% |
| With hydrogenchloride; glacial acetic acid In lithium hydroxide monohydrate at 10 – 20℃; for 6h; | 90% |
| With sulfuric acid | |
| durch Abdampfen mit Salzsaeure; | |
| With hydrogenchloride In glacial acetic acid at 100℃; for 6h; Inert atmosphere; |
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 | 2 years |
| Market Price | USD |
| Druglikeness | |
| Lipinski rules component | |
| 分子量 | 197.147 |
| logP | 0.35 |
| HBA | 3 |
| HBD | 2 |
| Matching Lipinski Rules | 4 |
| Veber rules component | |
| Polar Surface Area (PSA) | 103.35 |
| Rotatable Bond (RotB) | 3 |
| Matching Veber Rules | 2 |
| Use Pattern |
| As a pharmaceutical intermediate, it can be used to synthesize various drug molecules. It is often used in pharmaceutical chemistry to produce antibiotics, anticancer drugs and other active pharmaceutical ingredients. |
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