(2S,5S)-Ethyl 5-phenylpyrrolidine-2-carboxylate supplier

Name
(2S,5S)-Ethyl 5-phenylpyrrolidine-2-carboxylate
EINECS
CAS No. 166941-66-8
Article Data2
CAS DataBase
Density 1.079g/cm³
Solubility
Melting Point
Formula C₁₃H₁₇NO₂
Boiling Point 318.9 °C at 760 mmHg
Molecular Weight 219.282
Flash Point 146.7 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms L-Proline, 5-phenyl-, ethyl ester, trans-;
PSA 38.33000
LogP 2.37160

(2S,5S)-Ethyl 5-phenylpyrrolidine-2-carboxylate Specification

The (2S,5S)-Ethyl 5-phenylpyrrolidine-2-carboxylate, with CAS registry number of 166941-66-8, has the systematic name of ethyl (5S)-5-phenyl-L-prolinate.

Physical properties about this chemical are: (1)ACD/LogP: 1.88; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.89; (4)ACD/LogD (pH 7.4): 0.72; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1.08; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 17.21; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 29.54 Å²; (13)Index of Refraction: 1.52; (14)Molar Refractivity: 61.82 cm³; (15)Molar Volume: 203 cm³; (16)Polarizability: 24.5×10^-24cm³; (17)Surface Tension: 38 dyne/cm; (18)Enthalpy of Vaporization: 56.05 kJ/mol; (19)Vapour Pressure: 0.00035 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OCC)[C@H]2N[C@H](c1ccccc1)CC2;
(2)InChI: InChI=1/C13H17NO2/c1-2-16-13(15)12-9-8-11(14-12)10-6-4-3-5-7-10/h3-7,11-12,14H,2,8-9H2,1H3/t11-,12-/m0/s1; (3)InChIKey: BJOUEZQMVVKCPC-RYUDHWBXBD;
(4)Std. InChI: InChI=1S/C13H17NO2/c1-2-16-13(15)12-9-8-11(14-12)10-6-4-3-5-7-10/h3-7,11-12,14H,2,8-9H2,1H3/t11-,12-/m0/s1;
(5)Std. InChIKey: BJOUEZQMVVKCPC-RYUDHWBXSA-N

Product Name

(2S,5S)-Ethyl 5-phenylpyrrolidine-2-carboxylate

(2S,5S)-Ethyl 5-phenylpyrrolidine-2-carboxylate Specification

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