Glycine, phenylmethyl ester, 4-methylbenzenesulfonate (1:1)
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Glycine, phenylmethyl ester, 4-methylbenzenesulfonate (1:1)
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CAS No:
1738-76-7
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Formula:
C9H11NO2.C7H8O3S
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Chemical Name:
Glycine, phenylmethyl ester, 4-methylbenzenesulfonate (1:1)
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Synonyms:
Glycine,phenylmethyl ester,4-methylbenzenesulfonate (1:1);Glycine,benzyl ester,p-toluenesulfonate;Glycine,phenylmethyl ester,4-methylbenzenesulfonate;Glycine benzyl ester p-tosylate;Glycine benzyl ester tosylate;Benzyl glycinate p-toluenesulfonate;Benzyl glycinate p-tolylsulfonate;Benzyl glycinate p-toluenesulfonic acid salt;Benzyl glycinate tosylate;Benzyl glycinate toluenesulfonate;Glycine benzyl ester 4-toluenesulfonate;Glycine benzyl ester 4-toluenesulfonic acid salt;Gly-OBzl TosOH;H-Gly-OBzl toluenesulfonate;97230-17-6;860642-15-5;901139-51-3
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CAS No:
Glycine, phenylmethyl ester, 4-methylbenzenesulfonate (1:1) Basic Attributes
337.39
337.098389
217-094-6
DTXSID10169657
29225090
Characteristics
115
3.71130
White to off-white microcrystalline powder
132-133 °C
245.5°C at 760 mmHg
110.3ºC
H2O: almost transparency;methanol: 0.1 g/mL, clear
−20°C
0.0285mmHg at 25°C
Safety Information
NONH for all modes of transport
3
24/25
P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P312, P304+P340, P305+P351+P338, P312, P322, P330, P337+P313, P363, P501
H302
|Warning|H302 (75%): Harmful if swallowed [Warning Acute toxicity, oral]|P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P312, P304+P340, P305+P351+P338, P312, P322, P330, P337+P313, P363, and P501|Aggregated GHS information provided by 7 companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Glycine, phenylmethyl ester, 4-methylbenzenesulfonate (1:1) Use and Manufacturing
To 2000L is put in the reactor 270 kg P-toluenesulfonic acid monohydrate, toluene 550 kg, turning on the agitation, heating to reflux, with the water to drop the generated water, until there is no water generating, glycine is added in to the reaction solution 100 kg, benzalcohol 850 kg, to continue heating to reflux, water constantly by the generated water is separated, water until no, continue to reflux 2 hours, cooling to 10 °C, stirring 1 hour, filtering, with 100 kg of acetone washing the filter cake, drying to be 395 kg glycine benzyl ester P-toluenesulfonate, yield 88.4percent, purity 99.62percent.Glycine benzyl ester tosylate salt (6.75 g) was partitioned between dichloromethane (100 mL) and aqueous 10% w/v K2CO3 (100 mL). The aqueous portion was extracted with dichloromethane (2×50 mL), and the combined organic fractions were dried over MgSO4, filtered and evaporated to a glassy solid (3.29 g). This solid was dissolved in dry dichloromethane (80 mL) and a solution of benzophenone imine (3.62 g) in dichloromethane (20 mL) was added. The resultant mixture was stirred at ambient temperature for 17 hours. The mixture was concentrated to an oil under vacuum, re-dissolved in ether (80 mL), and washed with water (2×40 mL). The organic layer was dried over MgSO4, filtered and evaporated to give the crude product as a clear oil. Purification by recrystallization from warm ether/hexane gave pure 241 (3.82 g).
Racecodotril intermediate
Computed Properties
Molecular Weight:337.4
Hydrogen Bond Donor Count:2
Hydrogen Bond Acceptor Count:6
Rotatable Bond Count:5
Exact Mass:337.09839388
Monoisotopic Mass:337.09839388
Topological Polar Surface Area:115
Heavy Atom Count:23
Complexity:348
Covalently-Bonded Unit Count:2
Compound Is Canonicalized:Yes
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