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| CAS No.: | 42854-62-6 |
|---|---|
| Name: | L-Alanine benzyl ester 4-toluenesulfonate |
| Article Data: | 8 |
| Molecular Structure: | |
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| Formula: | C10H13NO2.C7H8O3S |
| Molecular Weight: | 351.423 |
| Synonyms: | O-Benzyl-L-alanine toluene-p-sulphonate;benzyl 2-aminopropanoate; 4-methylbenzenesulfonic acid;H-Ala-OBzl.Tos;L-Alanine benzyl ester p-toluenesulfonate;Ala-OBzl.Tos;L-alaninebenzylesterp-toluene sulfonate salt;Ala.obzl.tos;L-Alanine benzyl ester tosylate;H-Ala-OBzl·TOS;H-Ala-OBzl TosOH;H-Ala-OBzl·TosOH;H-ala-Obzl.P-Tosylate;H-Ala-OBzl.TosOH;L-Ala-OBzl·Tos; |
| EINECS: | 255-969-4 |
| Melting Point: | 112-116 °C |
| Boiling Point: | 256.5 °C at 760 mmHg |
| Flash Point: | 119.6 °C |
| Appearance: | Yellowish oil |
| Risk Codes: | 3586474 |
| Safety: | 22-24/25 |
| PSA: | 115.07000 |
| LogP: | 4.09980 |
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- 56-41-7
L-alanin
- 104-15-4
toluene-4-sulfonic acid
- 100-51-6
benzyl alcohol
- 42854-62-6
L-alanine benzyl ester p-toluenesulfonate
| Conditions | Yield |
|---|---|
| In benzene for 10h; Reflux; Inert atmosphere; | 100% |
| at 50 - 62℃; under 15.0015 Torr; for 5.5h; | 98.6% |
| In cyclohexane; water for 4h; Dean-Stark; Reflux; | 92% |
- 104-15-4
toluene-4-sulfonic acid
- 42854-62-6
L-alanine benzyl ester p-toluenesulfonate
| Conditions | Yield |
|---|---|
| In tetrahydrofuran at 35℃; for 2h; | 88% |
- 17831-01-5
H-Ala-OBzl
- 104-15-4
toluene-4-sulfonic acid
- 42854-62-6
L-alanine benzyl ester p-toluenesulfonate
| Conditions | Yield |
|---|---|
| In diethyl ether |
| Conditions | Yield |
|---|---|
| With benzotriazol-1-ol; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; triethylamine | 100% |
| With TEA; diphenyl phosphoryl azide In N,N-dimethyl-formamide 1.) 0 deg C, 4 h; 2.) r.t., overnight; | 85% |
| Stage #1: BOC-glycine; L-alanine benzyl ester p-toluenesulfonate With benzotriazol-1-ol; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride In dichloromethane for 0.166667h; Inert atmosphere; Stage #2: With N-ethyl-N,N-diisopropylamine In dichloromethane at 20℃; for 24h; Inert atmosphere; |
- 13734-41-3
t-Boc-L-valine
- 42854-62-6
L-alanine benzyl ester p-toluenesulfonate
- 77946-33-9
Boc-Val-Ala-OBzl
| Conditions | Yield |
|---|---|
| With benzotriazol-1-ol; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; triethylamine | 100% |
- 15761-38-3
L-N-Boc-Ala
- 42854-62-6
L-alanine benzyl ester p-toluenesulfonate
- 18670-98-9
N-(tert-butoxycarbonyl)-L-alanyl-L-alanine benzyl ester
| Conditions | Yield |
|---|---|
| With triethylamine; dicyclohexyl-carbodiimide In pyridine for 5h; Ambient temperature; | 99% |
| With benzotriazol-1-ol; triethylamine; dicyclohexyl-carbodiimide In N,N-dimethyl-formamide for 5h; Product distribution; Ambient temperature; other fluorinated alcohol and proton acceptor, other condensation reagents; | 98% |
| With benzotriazol-1-ol; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; triethylamine | 96% |
- 42854-62-6
L-alanine benzyl ester p-toluenesulfonate
- 90826-08-7
N-tert-butyloxycarbonyl di-L-tryptophan
- 1311414-43-3
Boc-Trp-Trp-Ala-OBzl
| Conditions | Yield |
|---|---|
| With 4-methyl-morpholine; benzotriazol-1-ol; dicyclohexyl-carbodiimide In tetrahydrofuran at 0℃; for 24h; pH=8; | 98% |
| With 4-methyl-morpholine; benzotriazol-1-ol; dicyclohexyl-carbodiimide In tetrahydrofuran at 0 - 20℃; for 26h; pH=8; | 98% |
| Conditions | Yield |
|---|---|
| With benzotriazol-1-ol; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; triethylamine In dichloromethane; water at 20℃; for 2.5h; Inert atmosphere; | 97.8% |
- 42854-62-6
L-alanine benzyl ester p-toluenesulfonate
- 1202059-56-0
(S)-α-Tfm-Pro-L-Ala-OBn
| Conditions | Yield |
|---|---|
| With benzotriazol-1-ol; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; triethylamine In N,N-dimethyl-formamide at 0 - 20℃; for 48.3h; | 95% |
- 124-38-9
carbon dioxide
- 42854-62-6
L-alanine benzyl ester p-toluenesulfonate
| Conditions | Yield |
|---|---|
| Stage #1: carbon dioxide; L-alanine benzyl ester p-toluenesulfonate With pyridine; 1,8-diazabicyclo[5.4.0]undec-7-ene In dichloromethane at -20℃; for 0.5h; Stage #2: With thionyl chloride In dichloromethane at -20 - 20℃; for 2h; Inert atmosphere; Stage #3: L-alanine benzyl ester p-toluenesulfonate With pyridine at 20℃; for 4h; Inert atmosphere; | 95% |
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Specification
The IUPAC name of L-Alanine benzyl ester 4-toluenesulfonate is benzyl 2-aminopropanoate; 4-methylbenzenesulfonic acid . With the CAS registry number 42854-62-6, it is also named as Benzyl L-alaninate 4-methylbenzenesulfonate (1:1) ; L-Alanine, phenylmethyl ester, 4-methylbenzenesulfonate (1:1) ; benzyl (2R)-2-aminopropanoate 4-toluenesulfonate .
The L-Alanine benzyl ester 4-toluenesulfonate is yellowish oil which should be stored at the temperature of 0-6°C. The product's categories are Amino Acids Derivatives, Alanine [Ala, A], Amino Acid Benzyl Esters, Amino Acids (C-Protected), Biochemistry, Aromatics, Chiral Reagents, Alanine and Peptide Synthesis.
This product is a benzoxazine derivatives as modulators of chemokine receptors for treatment of inflammatory and immunoregulatory diseases. To the best of our knowledge the acute and chronic toxicity of this product is not fully known. So people should not breathe dust and must avoid contact with skin and eyes.
The L-Alanine benzyl ester 4-toluenesulfonate can be obtained by toluene-4-sulfonic acid , phenylmethanol and L-alanine through esterification.
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This product also can be used to prepare other chemicals. For example: 1. It can react with benzhydrylideneamine to get benzyl N-(diphenylmethylene)-L-alaninate .
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2. It also reacts with (2-oxo-4-phenyl-azetidin-1-yl)-acetic acid to obtain {2-[(S,R)-2-oxo-4-phenylazetidin-1-yl]acetyl}-L-alanine benzyl ester .
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The other characteristics of this product can be summarized as: (1)ACD/LogP: 1.30 ; (2)# of Rule of 5 Violations: 0 ; (3)#H bond acceptors: 3 ; (4)#H bond donors: 2 ; (5)#Freely Rotating Bonds: 5 ; (6)Enthalpy of Vaporization: 49.4 kJ/mol ; (7)Vapour Pressure: 0.0154 mmHg at 25°C ; (8)Rotatable Bond Count: 5 ; (9)Exact Mass: 351.114043 ; (10)MonoIsotopic Mass: 351.114043 ; (11)Topological Polar Surface Area: 115 ; (12)Heavy Atom Count: 24 ; (13)Complexity: 371 ; (14)Undefined Atom StereoCenter Count: 1 ; (15)Covalently-Bonded Unit Count: 2.
People can use the following data to convert to the molecule structure. SMILES: O=S(=O)(O)c1ccc(cc1)C.O=C(OCc1ccccc1)[C@@H](N)C; InChI: InChI=1/C10H13NO2.C7H8O3S/c1-8(11)10(12)13-7-9-5-3-2-4-6-9;1-6-2-4-7(5-3-6)11(8,9)10/h2-6,8H,7,11H2,1H3;2-5H,1H3,(H,8,9,10)/t8-;/m0./s1.