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CAS No.: | 270065-80-0 |
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Name: | BOC-(S)-3-AMINO-4-(4-TRIFLUOROMETHYL-PHENYL)-BUTYRIC ACID |
Molecular Structure: | |
Formula: | C16H20F3NO4 |
Molecular Weight: | 347.334 |
Synonyms: | (3S)-3-[[[(1,1-Dimethylethyl)oxy]carbonyl]amino]-4-[4-(trifluoromethyl)phenyl]butanoicacid;(3S)-3-[(tert-butoxycarbonyl)amino]-4-[4-(trifluoromethyl)phenyl]butanoic acid;(S)-3-(Boc-amino)-4-[4-(trifluoromethyl)phenyl]butyric acid;(S)-Boc-2-(trifluoromethyl)-β-Homophe-OH;Boc-(S)-3-Amino-4-(4-trifluoromethyl-phenyl)-butyric acid;Boc-4-(trifluoromethyl)-L-β-homophenylalanine; |
Density: | 1.246 g/cm3 |
Boiling Point: | 449.7 °C at 760 mmHg |
Flash Point: | 225.8 °C |
Safety: | 22-24/25 |
PSA: | 75.63000 |
LogP: | 4.00680 |
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The Boc-(S)-3-Amino-4-(4-Trifluoromethyl-Phenyl)-Butyric Acid, with the CAS registry number 270065-80-0, has the systematic name of (3S)-3-[(tert-butoxycarbonyl)amino]-4-[4-(trifluoromethyl)phenyl]butanoic acid. It belongs to the following product categories: 3-Amino-4-phenylbutanoic Acid Analogs; B-Amino. And the molecular formula of the chemical is C16H20F3NO4. What's more, while dealing with this chemical, you should not breathe dust and then try to avoid contacting with skin and eyes.
The characteristics of Boc-(S)-3-Amino-4-(4-Trifluoromethyl-Phenyl)-Butyric Acid are as followings: (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): 21.64; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 135.44; (8)ACD/KOC (pH 7.4): 2.26; (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)Polarizability: 31.74×10-24cm3; (17)Surface Tension: 36.8 dyne/cm; (18)Density: 1.246 g/cm3; (19)Flash Point: 225.8 °C; (20)Enthalpy of Vaporization: 74.66 kJ/mol; (21)Boiling Point: 449.7 °C at 760 mmHg; (22)Vapour Pressure: 7.1E-09 mmHg at 25°C.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: FC(F)(F)c1ccc(cc1)C[C@H](NC(=O)OC(C)(C)C)CC(=O)O
(2)InChI: InChI=1/C16H20F3NO4/c1-15(2,3)24-14(23)20-12(9-13(21)22)8-10-4-6-11(7-5-10)16(17,18)19/h4-7,12H,8-9H2,1-3H3,(H,20,23)(H,21,22)/t12-/m0/s1
(3)InChIKey: UKFKHDUXBBWVHB-LBPRGKRZBF