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CAS No.: | 218608-96-9 |
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Name: | BOC-(R)-3-AMINO-4-(4-CHLORO-PHENYL)-BUTYRIC ACID |
Article Data: | 1 |
Molecular Structure: | |
Formula: | C15H20ClNO4 |
Molecular Weight: | 313.781 |
Synonyms: | (3R)-3-[(tert-Butoxycarbonyl)amino]-4-(4-chlorophenyl)butanoic acid;(3R)-4-(4-Chlorophenyl)-3-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)butanoic acid;Benzenebutanoic acid, 4-chloro-β-[[(1,1-dimethylethoxy)carbonyl]amino]-, (betaR)-;(R)-3-tert-Butoxycarbonylamino-4-(4-chloro-; |
Density: | 1.22 g/cm3 |
Boiling Point: | 470 °C at 760 mmHg |
Flash Point: | 238 °C |
Safety: | 22-24/25 |
PSA: | 75.63000 |
LogP: | 3.64140 |
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The Boc-(R)-3-Amino-4-(4-chlorophenyl)butyric acid, with the CAS registry number 218608-96-9, has the systematic name of (3R)-3-[(tert-butoxycarbonyl)amino]-4-(4-chlorophenyl)butanoic acid. It belongs to the following product categories: 3-Amino-4-phenylbutyric Acid Analogs; 3-Amino-4-phenylbutanoic Acid Analogs; B-Amino. And the molecular formula of the chemical is C15H20ClNO4. 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-(R)-3-Amino-4-(4-chlorophenyl)butyric acid are as followings: (1)ACD/LogP: 3.78; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.51; (4)ACD/LogD (pH 7.4): 0.73; (5)ACD/BCF (pH 5.5): 23.79; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 147.23; (8)ACD/KOC (pH 7.4): 2.43; (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: 1.534; (14)Molar Refractivity: 79.98 cm3; (15)Molar Volume: 257 cm3; (16)Polarizability: 31.7×10-24cm3; (17)Surface Tension: 44.8 dyne/cm; (18)Density: 1.22 g/cm3; (19)Flash Point: 238 °C; (20)Enthalpy of Vaporization: 77.16 kJ/mol; (21)Boiling Point: 470 °C at 760 mmHg; (22)Vapour Pressure: 1.23E-09 mmHg at 25°C.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: Clc1ccc(cc1)C[C@@H](NC(=O)OC(C)(C)C)CC(=O)O
(2)InChI: InChI=1/C15H20ClNO4/c1-15(2,3)21-14(20)17-12(9-13(18)19)8-10-4-6-11(16)7-5-10/h4-7,12H,8-9H2,1-3H3,(H,17,20)(H,18,19)/t12-/m1/s1
(3)InChIKey: XHNLLTGZBXJRGH-GFCCVEGCBQ