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Ethyl thiooxamate

Ethyl thiooxamate structure

CAS No:
16982-21-1
Formula:
C4H7NO2S
Chemical Name:
Ethyl thiooxamate
Synonyms:
Acetic acid,2-amino-2-thioxo-,ethyl ester;Oxamic acid,2-thio-,ethyl ester;Acetic acid,aminothioxo-,ethyl ester;Ethyl thiooxamidate;Ethyl 2-thiooxamate;Ethyl amino(thiocarbonyl)carboxylate;Ethyl thiooxamate;Ethyl 2-amino-2-thioxoacetate;Ethyl aminothioxoacetate;NSC 174676;Ethyl thioxamate;Ethyl thiocarbamoylformate;Thiooxamic acid ethyl ester;2-Thiooxamic acid ethyl ester;(Amino)(thioxo)acetic acid ethyl ester;2-Amino-2-thioxoacetic acid ethyl ester;Ethyl 2-amino-thioxoacetate;1770851-49-4
Categories:
Pharmaceutical Intermediates > Bulk Drug Intermediates

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Description

Yellow Needles

Ethyl thiooxamate Basic Attributes

Molecular Weight：

133.17

Exact Mass：

133.17

EC Number：

605-564-7

NSC Number：

174676

DSSTox ID：

DTXSID70369893

HScode：

29309090

Characteristics

PSA：

84.4

XLogP3：

0.4

Appearance：

Yellow Crystalline Powder

Density：

1.226 (estimate)

Melting Point：

58-60 °C @ Solvent: Ethanol

Boiling Point：

199.2±23.0 °C(Predicted)

Flash Point：

74.2±22.6 °C

Refractive Index：

1.5480 (estimate)

Water Solubility：

chloroform: soluble25mg/mL, clear to slightly hazy (colorless to orange)

Storage Conditions：

Freezer (-20°C)

Vapor Pressure：

0.0207mmHg at 25°C

Safety Information

Hazard category：

IRRITANT

Transport codes：

NONH for all modes of transport

wgk germany：

hazard class code：

36/37/38

safety instructions：

26-37/39

Marks：

Hazard note：

Irritant

Precautionary statement(s)：

P261-P305 + P351 + P338

Hazard Statements：

H315-H319-H335

Ethyl thiooxamate Use and Manufacturing

Methods of Manufacturing

To a solution of [(cyanocarbonyl)oxy]ethane (25 g, 0.25 mol) mixed with triethylamine (1 ml) in ether (200 ml) cooled to 0° C. was bubbled HIntermediate 3: Ethyl amino (thioxo) acetate; 3 ml g of triethylamine was added to a solution of 100 g of Ethyl cyanoformate in 400 mL of diethyl ether. The reaction mixture was cooled to 0°C and HzS was bubbled for 1h. After the end of addition the mixture was allowed to return to room temperature and stirred overnight. Then the mixture was poured in 900 ml of HCI 1 N. After stirring for 0.5 h and decantation, the aqueous layer was extracted twice with 200 ml of diethyl ether. The combined organic layer was washed 3 times with 300 ml of H20. After drying on magnesium sulphate, the organic layer was filtered and concentrated to dryness to give 109.5 g of yellow crystals which are used in the next step without further purification. yield = 81. 6percent. 'H-NMR (CDCI3) : 8 8.2 (b, 1H) ; 7.7 (b, 1H) ; 4.3 (q, 2H); 1.34 (t, 3H).Reference Example 51 A solution of ethyl 2-amino-2-oxoacetate (5.00 g, 42.7 mmol) in tetrahydrofuran (150 mL) was treated with powdered (mortar and pestle) Lawesson's Reagent (9.50 g, 23.49 mmol) and the resulting orange clear solution was heated under reflux (bath temperature 85 °C) for 4 h (TLC product with higher Rf formed with some starting material left). The cooled mixture was concentrated under reduced pressure and the residue was diluted with ethyl acetate (400 mL) washed with saturated sodium bicarbonate, brine and dried over anhydrous magnesium sulfate. Evaporation gave an orange solid which was chromatographed on silica gel (3 x 10 cm, elution toluene - ethyl acetate 9 :1) and provided the title material (3.189 g, 56percent) of a yellow solid. LC (Method C): 0.816 min. P

Uses

Used in a synthesis of functionalized bithiazoles.1

Computed Properties

Molecular Weight:133.17
XLogP3:0.4
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:3
Rotatable Bond Count:3
Exact Mass:133.01974964
Monoisotopic Mass:133.01974964
Topological Polar Surface Area:84.4
Heavy Atom Count:8
Complexity:113
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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