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| CAS No.: | 167993-21-7 |
|---|---|
| Name: | BOC-L-2-Trifluoromethylphe |
| Molecular Structure: | |
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| Formula: | C15H18F3NO4 |
| Molecular Weight: | 333.307 |
| Synonyms: | (2S)-2-[(tert-Butoxycarbonyl)amino]-3-(2-trifluoromethylphenyl)propionicacid;(S)-2-[(tert-Butoxycarbonyl)amino]-3-(2-trifluoromethylphenyl)propionicacid;N-BOC-L-2-(trifluoromethyl)phenylalanine;N-(tert-butoxycarbonyl)-2-(trifluoromethyl)-L-phenylalanine;(2S)-2-({[(2-Methyl-2-propanyl)oxy]carbonyl}amino)-3-[2-(trifluoromethyl)phenyl]propanoic acid;L-phenylalanine, N-[(1,1-dimethylethoxy)carbonyl]-2-(trifluoromethyl)-;N-(tert-Butoxycarbonyl)-2-(trifluoromethyl)-L-phenylalanine;N-{[(2-Methyl-2-propanyl)oxy]carbonyl}-2-(trifluoromethyl)-L-phenylalanine;2-(Trifluoromethyl)-D-phenylalanine, N-BOC protected;(2S)-2-[(tert-Butoxycarbonyl)amino]-3-[2-(trifluoromethyl)phenyl]propanoic acid; |
| Density: | 1.271 g/cm3 |
| Boiling Point: | 421.8 °C at 760 mmHg |
| Flash Point: | 208.9 °C |
| Hazard Symbols: |
 Xi
|
| PSA: | 75.63000 |
| LogP: | 3.61670 |
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Specification
The Boc-2-(Trifluoromethyl)-L-phenylalanine, with the CAS registry number 167993-21-7, has the systematic name of N-(tert-butoxycarbonyl)-2-(trifluoromethyl)-L-phenylalanine. It should be stored at -15°C, and it belongs to the following product categories: Amino Acids; Phenylalanine analogs and other aromatic alpha amino acids; Amino Acid Derivatives; a-amino. And the molecular formula of the chemical is C15H18F3NO4.
The characteristics of Boc-2-(Trifluoromethyl)-L-phenylalanine are as followings: (1)ACD/LogP: 3.54; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.34; (4)ACD/LogD (pH 7.4): -0.06; (5)ACD/BCF (pH 5.5): 1.84; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 12.81; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 5; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 55.84 Å2; (13)Index of Refraction: 1.487; (14)Molar Refractivity: 75.43 cm3; (15)Molar Volume: 262.1 cm3; (16)Polarizability: 29.9×10-24cm3; (17)Surface Tension: 37 dyne/cm; (18)Density: 1.271 g/cm3; (19)Flash Point: 208.9 °C; (20)Enthalpy of Vaporization: 71.26 kJ/mol; (21)Boiling Point: 421.8 °C at 760 mmHg; (22)Vapour Pressure: 7.2E-08 mmHg at 25°C.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: FC(F)(F)c1ccccc1C[C@@H](C(=O)O)NC(=O)OC(C)(C)C
(2)InChI: InChI=1/C15H18F3NO4/c1-14(2,3)23-13(22)19-11(12(20)21)8-9-6-4-5-7-10(9)15(16,17)18/h4-7,11H,8H2,1-3H3,(H,19,22)(H,20,21)/t11-/m0/s1
(3)InChIKey: XKMOOODKNPYTEE-NSHDSACABE