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| CAS No.: | 86770-31-2 |
|---|---|
| Name: | 3,5-Dimethylpyrrole-2,4-dicarboxylic acid 2-t-butyl ester-4-ethyl ester |
| Article Data: | 23 |
| Molecular Structure: | |
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| Formula: | C14H21NO4 |
| Molecular Weight: | 267.325 |
| Synonyms: | 2-tert-Butyl4-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate;2-tert-Butyloxycarbonyl-3,5-dimethyl-4-ethoxycarbonylpyrrole; |
| EINECS: | 617-915-1 |
| Density: | 1.103 g/cm3 |
| Boiling Point: | 386.8 °C at 760 mmHg |
| Flash Point: | 187.8 °C |
| Hazard Symbols: |
 Xi
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| Risk Codes: | 36/37/38 |
| Safety: | 26-36/37/39 |
| PSA: | 68.39000 |
| LogP: | 2.76350 |
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Specification
The systematic name of 1H-Pyrrole-2,4-dicarboxylicacid, 3,5-dimethyl-, 2-(1,1-dimethylethyl) 4-ethyl ester is 2-tert-butyl 4-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate. With the CAS registry number 86770-31-2, it is also named as 3,5-Dimethylpyrrole-2,4-dicarboxylic acid 2-t-butyl ester-4-ethyl ester. The product's categories are Hantzsch; Pharmaceutial Intermediates; Imidazoles, Pyrroles, Pyrazoles, Pyrrolidines; Organic Acids; API Intermediates; Intermediate of Sunitinib Malate.
The other characteristics of this product can be summarized as: (1)ACD/LogP: 4.55; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.55; (4)ACD/LogD (pH 7.4): 4.55; (5)ACD/BCF (pH 5.5): 1690.68; (6)ACD/BCF (pH 7.4): 1690.68; (7)ACD/KOC (pH 5.5): 7116.14; (8)ACD/KOC (pH 7.4): 7116.14; (9)#H bond acceptors: 5; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 57.53 Å2; (13)Index of Refraction: 1.509; (14)Molar Refractivity: 72.37 cm3; (15)Molar Volume: 242.1 cm3; (16)Polarizability: 28.69×10-24 cm3; (17)Surface Tension: 39.2 dyne/cm; (18)Density: 1.103 g/cm3; (19)Flash Point: 187.8 °C; (20)Enthalpy of Vaporization: 63.58 kJ/mol; (21)Boiling Point: 386.8 °C at 760 mmHg; (22)Vapour Pressure: 3.44E-06 mmHg at 25°C.
Uses of 1H-Pyrrole-2,4-dicarboxylicacid, 3,5-dimethyl-, 2-(1,1-dimethylethyl) 4-ethyl ester: It can react with trimethoxymethane to get 5-formyl-2,4-dimethyl-pyrrole-3-carboxylic acid ethyl ester. This reaction needs reagent TFA. The yield is 64%.
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When you are using this chemical, please be cautious about it as the following:
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. If you want to contact this product, you must wear suitable protective clothing, gloves and eye/face protection.
People can use the following data to convert to the molecule structure.
1. SMILES:O=C(OC(C)(C)C)c1c(c(c(n1)C)C(=O)OCC)C
2. InChI:InChI=1/C14H21NO4/c1-7-18-12(16)10-8(2)11(15-9(10)3)13(17)19-14(4,5)6/h15H,7H2,1-6H3
3. InChIKey:CJXJFSNESZDOGK-UHFFFAOYAW