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CAS No.: | 205445-51-8 |
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Name: | BOC-D-3,4-Difluorophe |
Article Data: | 2 |
Molecular Structure: | |
Formula: | C14H17F2NO4 |
Molecular Weight: | 301.29 |
Synonyms: | (R)-2-[(tert-Butoxycarbonyl)amino]-3-(3,4-difluorophenyl)propionicacid;N-(tert-butoxycarbonyl)-3,4-difluoro-D-phenylalanine;D-Phenylalanine, N-[(1,1-dimethylethoxy)carbonyl]-3,4-difluoro-;(2R)-2-[(tert-butoxycarbonyl)amino]-3-(3,4-difluorophenyl)propanoic acid;3,4-Difluoro-D-phenylalanine, N-BOC protected;Boc-D-3,4-Difluorophe;Boc-d-3,4-Difluorophenylalanine; |
Density: | 1.27 g/cm3 |
Melting Point: | 98-110 °C |
Boiling Point: | 430.4 °C at 760 mmHg |
Flash Point: | 214.1 °C |
Appearance: | white to light yellow crystal powder |
Hazard Symbols: | Xi |
PSA: | 75.63000 |
LogP: | 2.87610 |
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The Boc-3,4-difluoro-D-phenylalanine, with the CAS registry number 205445-51-8, has the systematic name of N-(tert-butoxycarbonyl)-3,4-difluoro-D-phenylalanine. It is a kind of white to light yellow crystal powder, and belongs to the following product categories: Amino Acids; Phenylalanine Analogs and Other Aromatic Alpha Amino Acids; Chiral; Amino Acid Derivatives; Peptide. And it should be stored at 0 °C. The molecular formula of the chemical is C14H17F2NO4.
The characteristics of Boc-3,4-difluoro-D-phenylalanine are as followings: (1)ACD/LogP: 4.11; (1)ACD/LogP: 2.98; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.83; (4)ACD/LogD (pH 7.4): -0.6; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 7.04; (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: 1.506; (14)Molar Refractivity: 70.44 cm3; (15)Molar Volume: 237 cm3; (16)Polarizability: 27.92×10-24cm3; (17)Surface Tension: 42 dyne/cm; (18)Density: 1.27 g/cm3; (19)Flash Point: 214.1 °C; (20)Enthalpy of Vaporization: 72.3 kJ/mol; (21)Boiling Point: 430.4 °C at 760 mmHg; (22)Vapour Pressure: 3.57E-08 mmHg at 25°C.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: Fc1ccc(cc1F)C[C@H](C(=O)O)NC(=O)OC(C)(C)C
(2)InChI: InChI=1/C14H17F2NO4/c1-14(2,3)21-13(20)17-11(12(18)19)7-8-4-5-9(15)10(16)6-8/h4-6,11H,7H2,1-3H3,(H,17,20)(H,18,19)/t11-/m1/s1
(3)InChIKey: CYAOPVHXASZUDE-LLVKDONJBW