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CAS No.: | 198474-90-7 |
---|---|
Name: | BOC-L-3,4-Difluorophe |
Article Data: | 1 |
Molecular Structure: | |
Formula: | C14H17F2NO4 |
Molecular Weight: | 301.29 |
Synonyms: | (2S)-2-[(tert-Butoxycarbonyl)amino]-3-(3,4-difluorophenyl)propionicacid; |
Density: | 1.27 g/cm3 |
Melting Point: | 95-105 °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 CAS register number of L-Phenylalanine,N-[(1,1-dimethylethoxy)carbonyl]-3,4-difluoro- is 198474-90-7. It also can be called as Boc-L-3,4-Difluorophenylalanine. In addition, the IUPAC name about this chemical is (2S)-3-(3,4-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid. The molecular formula about this chemical is C14H17F2NO4 and the molecular weight is 301.29. It belongs to the following product categories which include Amino Acids; Phenylalanine Analogs and Other Aromatic Alpha Amino Acids; Chiral; Amino Acid Derivatives; Peptide and so on.
Physical properties about L-Phenylalanine,N-[(1,1-dimethylethoxy)carbonyl]-3,4-difluoro- are: (1)ACD/LogP: 2.98; (2)ACD/LogD (pH 5.5): 0.83; (3)ACD/LogD (pH 7.4): -0.6; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 7.04; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 5; (9)#H bond donors: 2; (10)#Freely Rotating Bonds: 6; (11)Polar Surface Area: 55.84Å2; (12)Index of Refraction: 1.506; (13)Molar Refractivity: 70.44 cm3; (14)Molar Volume: 237 cm3; (15)Polarizability: 27.92x10-24cm3; (16)Surface Tension: 42 dyne/cm; (17)Flash Point: 214.1 °C; (18)Enthalpy of Vaporization: 72.3 kJ/mol; (19)Boiling Point: 430.4 °C at 760 mmHg; (20)Vapour Pressure: 3.57E-08 mmHg at 25°C.
You can still convert the following datas into 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
(4)Std. InChI: InChI=1S/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
(5)Std. InChIKey: CYAOPVHXASZUDE-LLVKDONJSA-N