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| CAS No.: | 1149-23-1 |
|---|---|
| Name: | Diethyl 1,4-dihydro-2,6-dimethyl-3,5-pyridinedicarboxylate |
| Article Data: | 114 |
| Cas Database | |
| Molecular Structure: | |
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| Formula: | C13H19NO4 |
| Molecular Weight: | 253.298 |
| Synonyms: | 3,5-Pyridinedicarboxylicacid, 1,4-dihydro-2,6-dimethyl-, diethyl ester (6CI,7CI,8CI,9CI);2,6-Dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid diethyl ester;2,6-Dimethyl-3,5-di(carboethoxy)-1,4-dihydropyridine;2,6-Dimethyl-3,5-dicarbethoxy-1,4-dihydropyridine;2,6-Dimethyl-3,5-diethoxycarbonyl-1,4-dihydropyridine;3,5-Bis(ethoxycarbonyl)-1,4-dihydro-2,6-dimethylpyridine;Diethyl2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate;Etidin; |
| EINECS: | 214-561-6 |
| Density: | 1.104 g/cm3 |
| Melting Point: | 176-183 °C |
| Boiling Point: | 351.8 °C at 760 mmHg |
| Flash Point: | 166.6 °C |
| Solubility: | N/A |
| Appearance: | white power |
| Hazard Symbols: |
 Xi
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| Risk Codes: | 36/37/38 |
| Safety: | 26 |
| Transport Information: | N/A |
| PSA: | 64.63000 |
| LogP: | 1.98270 |
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The Diludine with CAS registry number of 1149-23-1 is also known as Diethyl 1,4-dihydro-2,6-dimethyl-3,5-pyridinedicarboxylate. The IUPAC name is Diethyl 2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate. It belongs to product categories of Pharmaceutical Intermediates; Pyridines, Pyrimidines, Purines and Pteredines; C9 to C46; Heterocyclic Building Blocks; Pyridines;C9 to C46; Heterocyclic Building Blocks; Fine Chemicals, Specialty Chemicals, Intermediates, Electronic Chemical, Organic Synthesis, Pharmaceutical Intermediates. Its EINECS registry number is 214-561-6. In addition, the formula is C13H19NO4 and the molecular weight is 253.30. This chemical may cause inflammation to the skin or other mucous membranes. What's more, it is used as feed additive.
Physical properties about Diludine are: (1)ACD/LogP: 2.52; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.51; (4)ACD/LogD (pH 7.4): 2.51; (5)ACD/BCF (pH 5.5): 47.55; (6)ACD/BCF (pH 7.4): 48.01; (7)ACD/KOC (pH 5.5): 550.66; (8)ACD/KOC (pH 7.4): 555.99; (9)#H bond acceptors: 5; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 6; (12)Index of Refraction: 1.489; (13)Molar Refractivity: 66.18 cm3; (14)Molar Volume: 229.2 cm3; (15)Surface Tension: 35.7 dyne/cm; (16)Density: 1.104 g/cm3; (17)Flash Point: 166.6 °C; (18)Enthalpy of Vaporization: 59.66 kJ/mol; (19)Boiling Point: 351.8 °C at 760 mmHg; (20)Vapour Pressure: 4.01E-05 mmHg at 25 °C.
Preparation of Diludine: it is prepared by reaction of acetoacetic acid ethyl ester with formaldehyde. The reaction needs reagent NH4HCO3 and solvent H2O with other condition of heating for 30 minutes. The yield is about 86.3%.
Uses of Diludine: it is used to produce 2,6-dimethyl-pyridine-3,5-dicarboxylic acid diethyl ester. The reaction occurs with reagents silica chloride, NaNO2, SiO2/H2O and solvent CH2Cl2 at the temperature of 20 °C for 30 minutes. The yield is about 92%.
When you are using this chemical, please be cautious about it. As a chemical, it is irritating to eyes, respiratory system and skin. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
1. Canonical SMILES: CCOC(=O)C1=C(NC(=C(C1)C(=O)OCC)C)C
2. InChI: InChI=1S/C13H19NO4/c1-5-17-12(15)10-7-11(13(16)18-6-2)9(4)14-8(10)3/h14H,5-7H2,1-4H3
3. InChIKey: LJXTYJXBORAIHX-UHFFFAOYSA-N
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| dog | LD50 | oral | > 12gm/kg (12000mg/kg) | United States Patent Document. Vol. #4769382, | |
| mouse | LD50 | intraperitoneal | > 30gm/kg (30000mg/kg) | United States Patent Document. Vol. #4769382, | |
| mouse | LD50 | oral | > 32gm/kg (32000mg/kg) | U.S.S.R. Patent Document. Vol. #0546335, | |
| rat | LD50 | intraperitoneal | > 16gm/kg (16000mg/kg) | United States Patent Document. Vol. #4769382, |
