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CAS No.: | 270065-74-2 |
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Name: | Boc-(S)-3-Amino-4-(2-trifluoromethyl-phenyl)-butyric acid |
Article Data: | 1 |
Molecular Structure: | |
Formula: | C16H20F3NO4 |
Molecular Weight: | 347.334 |
Synonyms: | Benzenebutanoic acid, beta-[[(1,1-dimethylethoxy)carbonyl]amino]-2-(trifluoromethyl)-,(betaS)-;(S)-3-(Boc-amino)-4-[2-(trifluoromethyl)phenyl]butyric acid;(S)-Boc-2-(trifluoromethyl)-β-Homophe-OH;Boc-2-(trifluoromethyl)-L-β-homophenylalanine;Boc-L-β-homo-2-trifluoromethylphenylalanine; |
Density: | 1.246 g/cm3 |
Boiling Point: | 440.5 °C at 760 mmHg |
Flash Point: | 220.2 °C |
Safety: | 22-24/25 |
PSA: | 75.63000 |
LogP: | 4.00680 |
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The Boc-(S)-3-Amino-4-(2-trifluoromethyl-phenyl)-butyric acid, with the CAS registry number 270065-74-2, is also known as Boc-2-(trifluoromethyl)-L-β-homophenylalanine. It belongs to the product categories of 3-Amino-4-phenylbutanoic Acid Analogs; B-Amino. This chemical's molecular formula is C16H20F3NO4 and molecular weight is 347.33. What's more, its systematic name is (3S)-3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-4-[2-(trifluoromethyl)phenyl]butanoic acid. It is irritant. You should not breathe dust. When using it, you should avoid contacting with skin and eyes.
Physical properties of Boc-(S)-3-Amino-4-(2-trifluoromethyl-phenyl)-butyric acid are: (1)ACD/LogP: 3.75; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.47; (4)ACD/LogD (pH 7.4): 0.69; (5)ACD/BCF (pH 5.5): 22.1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 138.34; (8)ACD/KOC (pH 7.4): 2.3; (9)#H bond acceptors: 5; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 7; (12)Polar Surface Area: 55.84 Å2; (13)Index of Refraction: 1.486; (14)Molar Refractivity: 80.07 cm3; (15)Molar Volume: 278.6 cm3; (16)Surface Tension: 36.8 dyne/cm; (17)Density: 1.246 g/cm3; (18)Flash Point: 220.2 °C; (19)Enthalpy of Vaporization: 73.53 kJ/mol; (20)Boiling Point: 440.5 °C at 760 mmHg; (21)Vapour Pressure: 1.55E-08 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: FC(F)(F)c1ccccc1C[C@H](NC(=O)OC(C)(C)C)CC(=O)O
(2)InChI: InChI=1S/C16H20F3NO4/c1-15(2,3)24-14(23)20-11(9-13(21)22)8-10-6-4-5-7-12(10)16(17,18)19/h4-7,11H,8-9H2,1-3H3,(H,20,23)(H,21,22)/t11-/m0/s1
(3)InChIKey: YQJFIZXCXGBMPB-NSHDSACASA-N