Boc-(S)-3-Amino-4-(3-trifluoromethylphenyl)butyric acid supplier

Name
BOC-(S)-3-AMINO-4-(3-TRIFLUOROMETHYL-PHENYL)-BUTYRIC ACID
EINECS
CAS No. 270065-77-5
Density 1.246 g/cm³
Solubility
Melting Point
Formula C₁₆H₂₀F₃NO₄
Boiling Point 441.812 °C at 760 mmHg
Molecular Weight 347.334
Flash Point 221 °C
Transport Information
Appearance
Safety 22-24/25
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms Benzenebutanoic acid, beta-[[(1,1-dimethylethoxy)carbonyl]amino]-3-(trifluoromethyl)-,(betaS)-;(3S)-3-[(tert-Butoxycarbonyl)amino]-4-[3-(trifluoromethyl)phenyl]butanoic acid;(S)-3-(Boc-amino)-4-[3-(trifluoromethyl)phenyl]butyric acid;(S)-Boc-3-(trifluoromethyl)-β-Homophe-OH;Boc-3-(trifluoromethyl)-L-β-homophenylalanine;
PSA 75.63000
LogP 4.00680

Boc-(S)-3-Amino-4-(3-trifluoromethylphenyl)butyric acid Specification

The Boc-(S)-3-Amino-4-(3-trifluoromethyl-phenyl)-butyric acid, with the CAS registry number 270065-77-5, is also known as Benzenebutanoic acid, beta-[[(1,1-dimethylethoxy)carbonyl]amino]-3-(trifluoromethyl)-,(betaS)-. 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-[(tert-butoxycarbonyl)amino]-4-[3-(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-(3-trifluoromethyl-phenyl)-butyric acid are: (1)ACD/LogP: 3.75; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.49; (4)ACD/LogD (pH 7.4): 0.71; (5)ACD/BCF (pH 5.5): 22.91; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 143.41; (8)ACD/KOC (pH 7.4): 2.37; (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: 221 °C; (19)Enthalpy of Vaporization: 73.69 kJ/mol; (20)Boiling Point: 441.8 °C at 760 mmHg; (21)Vapour Pressure: 1.39E-08 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: FC(F)(F)c1cccc(c1)C[C@H](NC(=O)OC(C)(C)C)CC(=O)OATUJVGXTABSYTK-LBPRGKRZBL
(2)InChI: InChI=1S/C16H20F3NO4/c1-15(2,3)24-14(23)20-12(9-13(21)22)8-10-5-4-6-11(7-10)16(17,18)19/h4-7,12H,8-9H2,1-3H3,(H,20,23)(H,21,22)/t12-/m0/s1
(3)InChIKey: ATUJVGXTABSYTK-LBPRGKRZSA-N

Product Name

BOC-(S)-3-AMINO-4-(3-TRIFLUOROMETHYL-PHENYL)-BUTYRIC ACID

Boc-(S)-3-Amino-4-(3-trifluoromethylphenyl)butyric acid Specification

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