(2S,4R)-Boc-4-phenylpyrrolidine-2-carboxylic acid supplier

Name
(2S,4R)-BOC-4-PHENYL-PYRROLIDINE-2-CARBOXYLIC ACID
EINECS
CAS No. 336818-78-1
Article Data5
CAS DataBase
Density 1.196 g/cm³
Solubility
Melting Point
Formula C₁₆H₂₁NO₄
Boiling Point 441.5 °C at 760 mmHg
Molecular Weight 291.347
Flash Point 220.8 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms (4R)-1-(tert-butoxycarbonyl)-4-phenyl-L-proline;(2S,4R)-1-(Boc)-4-Phenylpyrrolidine-2-carboxylic acid;
PSA 66.84000
LogP 2.80210

(2S,4R)-Boc-4-phenylpyrrolidine-2-carboxylic acid Specification

The (2S,4R)-Boc-4-phenylpyrrolidine-2-carboxylic acid, with the CAS registry number 336818-78-1, has the systematic name of (4R)-1-(tert-butoxycarbonyl)-4-phenyl-L-proline. It is a kind of organics, and should be stored in the dry and cool environment. And the molecular formula of the chemical is C₁₆H₂₁NO₄.

The characteristics of (2S,4R)-Boc-4-phenylpyrrolidine-2-carboxylic acid are as followings: (1)ACD/LogP: 2.25; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.65; (4)ACD/LogD (pH 7.4): -1.05; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 9.99; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 5; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 55.84 Å²; (13)Index of Refraction: 1.548; (14)Molar Refractivity: 77.37 cm³; (15)Molar Volume: 243.3 cm³; (16)Polarizability: 30.67×10^-24cm³; (17)Surface Tension: 48.1 dyne/cm; (18)Density: 1.196 g/cm³; (19)Flash Point: 220.8 °C; (20)Enthalpy of Vaporization: 73.65 kJ/mol; (21)Boiling Point: 441.5 °C at 760 mmHg; (22)Vapour Pressure: 1.43E-08 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(OC(C)(C)C)N2[C@H](C(=O)O)C[C@H](c1ccccc1)C2
(2)InChI: InChI=1/C16H21NO4/c1-16(2,3)21-15(20)17-10-12(9-13(17)14(18)19)11-7-5-4-6-8-11/h4-8,12-13H,9-10H2,1-3H3,(H,18,19)/t12-,13-/m0/s1
(3)InChIKey: JDAQDIQHICLYKH-STQMWFEEBK

Product Name

(2S,4R)-BOC-4-PHENYL-PYRROLIDINE-2-CARBOXYLIC ACID

(2S,4R)-Boc-4-phenylpyrrolidine-2-carboxylic acid Specification

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