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CAS No.: | 40515-75-1 |
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Name: | 3-(2-ETHOXYCARBONYL-ETHYL)-5-METHYL-1H-PYRROLE-2-CARBOXYLIC ACID ETHYL ESTER |
Molecular Structure: | |
Formula: | C13H19NO4 |
Molecular Weight: | 253.298 |
Synonyms: | Pyrrole-3-propionicacid, 2-carboxy-5-methyl-, diethyl ester (7CI);Ethyl 2-(ethoxycarbonyl)-5-methylpyrrole-3-propionate;NSC 157284; |
Density: | 1.129 g/cm3 |
Melting Point: | 67-67.5 °C |
Boiling Point: | 386.2 °C at 760 mmHg |
Flash Point: | 187.3 °C |
Hazard Symbols: | Xi |
PSA: | 68.39000 |
LogP: | 1.99550 |
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This chemical is called 1H-Pyrrole-3-propanoic acid, 2-(ethoxycarbonyl)-5-methyl-, ethyl ester, and its CAS registry number is 40515-75-1. With the molecular formula of C13H19NO4, its molecular weight is 253.29.
Other characteristics of the 1H-Pyrrole-3-propanoic acid, 2-(ethoxycarbonyl)-5-methyl-, ethyl ester can be summarised as followings: (1)ACD/LogP: 2.76; (2)# of Rule of 5; (3)Violations: 0; (4)#H bond acceptors: 5; (5)#H bond donors: 1; (6)#Freely Rotating Bonds: 8; (7)Polar Surface Area: 57.53 Å2; (8)Index of Refraction: 1.51; (9)Molar Refractivity: 67.13 cm3; (10)Molar Volume: 224.2 cm3; (11)Dolarizability: 26.61×10-24cm3; (12)Surface Tension: 41.6 dyne/cm; (13)Density: 1.129 g/cm3; (14)Flash Point: 187.3 °C; (15)Enthalpy of Vaporization: 63.51 kJ/mol; (16)Boiling Point: 386.2 °C at 760 mmHg; (17)Vapour Pressure: 3.62E-06 mmHg at 25°C.
Uses of this chemical: The 3-(2-carboxy-5-methyl-pyrrol-3-yl)-propionic acid could be obtained by the reactant of 1H-Pyrrole-3-propanoic acid, 2-(ethoxycarbonyl)-5-methyl-, ethyl ester. This reaction needs the reagent of aq.-ethanolic NaOH.
You can still convert the following datas into molecular structure:
1.SMILES: O=C(OCC)c1c(cc(n1)C)CCC(=O)OCC
2.InChI: InChI=1/C13H19NO4/c1-4-17-11(15)7-6-10-8-9(3)14-12(10)13(16)18-5-2/h8,14H,4-7H2,1-3H3
3.InChIKey: OTGFBIQHQGYXLE-UHFFFAOYAD