2-AMINO-4-METHOXY-BENZOIC ACID METHYL ESTER CAS#: 50413-30-4; 凯望编码 (ChemWhat Code): 822169
Identification
| 英文名 | 2-AMINO-4-METHOXY-BENZOIC ACID METHYL ESTER |
| IUPAC Name | methyl 2-amino-4-methoxybenzoate |
| 分子结构 |  |
| CAS编号 | 50413-30-4 |
| EINECS Number | No data available |
| MDL Number | MFCD06658470 |
| Beilstein Registry Number | No data available |
| 别名 | methyl 2-amino-4-methoxybenzoate4-methoxy-2-aminobenzoic acid methyl ester |
| 分子式 | C9H11NO3 |
| 分子量 | 181.189 |
| InChI | InChI=1S/C9H11NO3/c1-12-6-3-4-7(8(10)5-6)9(11)13-2/h3-5H,10H2,1-2H3 |
| InChI Key | CEKCJQBZVNIMLD-UHFFFAOYSA-N |
| Canonical SMILES | COc1ccc(c(c1)N)C(=O)OC |
| Patent Information | ||
| Patent ID | Title | Publication Date |
| WO2008/101979 | QUINOXALINE COMPOUNDS AND USE THEREOF | 2008 |
| US4288362 | Monoazo pigments containing a quinazo linonylacetoacetanilide coupling component | 1981 |
Physical Data
| Appearance | Off -white to light yellow powder |
| Solubility | No data available |
| Flash Point | No data available |
| Refractive index | No data available |
| Sensitivity | No data available |
| Melting Point, °C | Solvent (Melting Point) |
| 73 – 75 | |
| 78.5 – 79 | petroleum ether |
| 78 – 79 | aq. methanol |
| 75 – 77 | aq. methanol |
Spectra
| Description (NMR Spectroscopy) | Nucleus (NMR Spectroscopy) | Solvents (NMR Spectroscopy) | Temperature (NMR Spectroscopy), °C | Frequency (NMR Spectroscopy), MHz |
| Chemical shifts, Spectrum | 1H | chloroform-d1 | 400 | |
| Chemical shifts, Spectrum | 13C | chloroform-d1 | 100 | |
| Chemical shifts | 1H | dimethylsulfoxide-d6 | 400 | |
| Chemical shifts | 13C | dimethylsulfoxide-d6 | 30 | 101 |
| Description (IR Spectroscopy) | Solvent (IR Spectroscopy) |
| Bands | 3490 – 1680 cm**(-1) |
| Description (Mass Spectrometry) |
| liquid chromatography mass spectrometry (LCMS), spectrum |
| electrospray ionisation (ESI), spectrum |
| liquid chromatography mass spectrometry (LCMS), electrospray ionisation (ESI), spectrum |
Route of Synthesis (ROS)
| Conditions | Yield |
| With tin(II) chloride dihdyrate In ethyl acetate at 25℃; for 2h; | 100% |
| With palladium 10% on activated carbon; hydrogen In ethanol at 20℃; under 760.051 Torr; for 17h; | 93% |
| With hydrogen; 10% Pd(OH)2/C In methanol at 20℃; Inert atmosphere; | 76% |
Safety and Hazards
| Pictogram(s) |  |
| Signal | Warning |
| GHS Hazard Statements | H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] |
| Precautionary Statement Codes | P264, P270, P301+P317, P330, and P501 (The corresponding statement to each P-code can be found at the GHS Classification page.) |
Other Data
| Transportation | 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 | 181.191 |
| logP | 1.485 |
| HBA | 3 |
| HBD | 1 |
| Matching Lipinski Rules | 4 |
| Veber rules component | |
| Polar Surface Area (PSA) | 61.55 |
| Rotatable Bond (RotB) | 3 |
| Matching Veber Rules | 2 |
| Use Pattern |
| 2-AMINO-4-METHOXY-BENZOIC ACID METHYL ESTER CAS# 50413-30-4 as other useful intermediates. |
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认证生产商 | |
| Watsonnoke Scientific Ltd | https://www.watsonnoke.com/ |
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