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Cas Database |
| Name |
Boc-O-benzyl-L-Threonine |
EINECS | 239-304-5 |
| CAS No. | 15260-10-3 | Density | 1.152 g/cm3 |
| PSA | 84.86000 | LogP | 2.96050 |
| Solubility | Insoluble in water and petroleum ether, soluble in ethyl acetate and methanol | Melting Point |
80-82 °C(lit.) |
| Formula | C16H23NO5 | Boiling Point | 461.5 °C at 760 mmHg |
| Molecular Weight | 309.362 | Flash Point | 232.9 °C |
| Transport Information | N/A | Appearance | White to off-white crystalline powder |
| Safety | 22-24/25 | Risk Codes | N/A |
| Molecular Structure |
|
Hazard Symbols | N/A |
| Synonyms |
Butyricacid, 3-(benzyloxy)-2-(carboxyamino)-, N-tert-butyl ester, Ls-threo- (8CI);(2S,3R)-2-(tert-Butoxycarbonylamino)-3-benzyloxybutanoic acid;BOC-Thr(Bzl)-OH;N-(tert-Butoxycarbonyl)threonine benzyl ether;N-tert-Butoxycarbonyl-O-benzyl-L-threonine;NSC 334365;tert-Butoxycarbonyl-O-benzylthreonine; |
Article Data | 23 |
Boc-O-benzyl-L-Threonine Synthetic route
| Conditions | Yield |
|---|---|
| Stage #1: Boc-Thr-OH With sodium hydride In N,N-dimethyl-formamide; mineral oil at -20℃; for 2h; Inert atmosphere; Stage #2: benzyl bromide In N,N-dimethyl-formamide; mineral oil at 20 - 25℃; for 3h; | 90% |
| Stage #1: Boc-Thr-OH With sodium hydride In N,N-dimethyl-formamide at -20℃; for 2h; Inert atmosphere; Stage #2: benzyl bromide In N,N-dimethyl-formamide at 20℃; for 3h; Inert atmosphere; | 80% |
| Stage #1: Boc-Thr-OH With sodium hydride In N,N-dimethyl-formamide at -20℃; for 2h; Inert atmosphere; Stage #2: benzyl bromide In N,N-dimethyl-formamide at 20℃; for 12h; Time; | 71% |
- 15260-10-3
N-Boc-O-benzyl-L-threonine
| Conditions | Yield |
|---|---|
| With trimethyltin(IV) hydroxide In 1,2-dichloro-ethane for 9h; Heating; | 90% |
- 185461-75-0
(2S,3R)-3-Benzyloxy-2-tert-butoxycarbonylamino-butyric acid 2-trimethylsilanyl-ethoxymethyl ester
- 15260-10-3
N-Boc-O-benzyl-L-threonine
| Conditions | Yield |
|---|---|
| With magnesium bromide In dichloromethane for 3h; Ambient temperature; addition at -20 deg C, 0.5 h; | 83% |
Boc-O-benzyl-L-Threonine Specification
The IUPAC name of Boc-O-benzyl-L-Threonine is (2S,3R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxybutanoic acid. With the CAS registry number 15260-10-3 and EINECS 239-304-5, it is also named as N-tert-Butoxycarbonyl-O-benzyl-L-threonine. The product's categories are Amino Acids; Threonine [Thr, T]; Boc-Amino Acids and Derivative; Amino Acids (N-Protected); Biochemistry; Boc-Amino Acids; Boc-Amino acid Series. It is white crystalline powder which is insoluble in water and petroleum ether, soluble in ethyl acetate and methanol. What's more, this chemical is used for peptide synthesis. Additionally, it should be avoided direct sunshine. Besides, when using it, people should not breathe dust and avoid contact with skin and eyes.
The other characteristics of this product can be summarized as: (1)ACD/LogP: 3.91; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.53; (4)ACD/LogD (pH 7.4): 0.27; (5)ACD/BCF (pH 5.5): 2.29; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 13.24; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 6; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 8; (12)Index of Refraction: 1.518; (13)Molar Refractivity: 81.42 cm3; (14)Molar Volume: 268.3 cm3; (15)Polarizability: 32.28×10-24 cm3; (16)Surface Tension: 42.7 dyne/cm; (17)Enthalpy of Vaporization: 76.12 kJ/mol; (18)Vapour Pressure: 2.58E-09 mmHg at 25°C; (19)Rotatable Bond Count: 8; (20)Tautomer Count: 2; (21)Exact Mass: 309.157623; (22)MonoIsotopic Mass: 309.157623; (23)Topological Polar Surface Area: 84.9; (24)Heavy Atom Count: 22; (25)Complexity: 371.
Preparation of Boc-O-benzyl-L-Threonine: It can be obtained by acylation of O-benzyl-L-threonine and tert-Butoxycarbonyl azide.
People can use the following data to convert to the molecule structure.
1. SMILES:O=C(OC(C)(C)C)N[C@H](C(=O)O)[C@H](OCc1ccccc1)C
2. InChI:InChI=1/C16H23NO5/c1-11(21-10-12-8-6-5-7-9-12)13(14(18)19)17-15(20)22-16(2,3)4/h5-9,11,13H,10H2,1-4H3,(H,17,20)(H,18,19)/t11-,13+/m1/s1
3. InChIKey:CTXPLTPDOISPTE-YPMHNXCEBV
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