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| CAS No.: | 80028-44-0 |
|---|---|
| Name: | Ethyl pyrrolidine-3-carboxylate hydrochloride |
| Article Data: | 2 |
| Molecular Structure: | |
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| Formula: | C7H14ClNO2 |
| Molecular Weight: | 179.647 |
| Synonyms: | 3-Pyrrolidinecarboxylic acid, ethyl ester, hydrochloride (1:1); |
| Melting Point: | 17-42°C |
| Boiling Point: | 233.1 °C at 760 mmHg |
| Flash Point: | 94.7 °C |
| Hazard Symbols: | Xi |
| Risk Codes: | 37/38-41 |
| Safety: | 26-39 |
| PSA: | 38.33000 |
| LogP: | 1.28980 |
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Specification
The Ethyl pyrrolidine-3-carboxylate hydrochloride, with the CAS registry number 80028-44-0, is also known as 3-Pyrrolidinecarboxylic acid, ethyl ester, hydrochloride (1:1). This chemical's molecular formula is C7H14ClNO2 and molecular weight is 179.6446. What's more, its systematic name is Ethyl pyrrolidine-3-carboxylate hydrochloride.
Physical properties about Ethyl pyrrolidine-3-carboxylate hydrochloride are: (1)ACD/LogP: 0.52; (2)# of Rule of 5 Violations: 0; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 1; (6)ACD/KOC (pH 7.4): 1; (7)#H bond acceptors: 3; (8)#H bond donors: 1; (9)#Freely Rotating Bonds: 3; (10)Polar Surface Area: 38.33 Å2; (11)Flash Point: 94.7 °C; (12)Enthalpy of Vaporization: 47.93 kJ/mol; (13)Boiling Point: 233.1 °C at 760 mmHg; (14)Vapour Pressure: 0.0462 mmHg at 25 °C.
Uses of Ethyl pyrrolidine-3-carboxylate hydrochloride: it is used to produce other chemicals. For example, it is used to produce Ethyl N-(4-pyridyl)pyrrolidine-3-carboxylate. The reaction time is 3 hours with reaction temperature of 150 °C. The yield is about 31 %.
You can still convert the following datas into molecular structure:
(1) SMILES: Cl.O=C(OCC)C1CNCC1
(2) InChI: InChI=1/C7H13NO2.ClH/c1-2-10-7(9)6-3-4-8-5-6;/h6,8H,2-5H2,1H3;1H
(3) InChIKey: AYYKCALHTPKNOI-UHFFFAOYAC