O-Methylisourea hydrogen sulfate
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O-Methylisourea hydrogen sulfate
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CAS No:
52328-05-9
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Formula:
C2H6N2O.1/2H2O4S
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Chemical Name:
O-Methylisourea hydrogen sulfate
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Synonyms:
Carbamimidic acid,methyl ester,sulfate (2:1);O-Methylpseudourea sulfate (2:1);Methoxyformamidine sulfate (2:1);O-Methylisouronium sulfate;O-Methylisourea hydrogen sulfate;O-Methylisourea hemisulfate;2-Methylisouronium sulfate
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CAS No:
O-Methylisourea hydrogen sulfate Basic Attributes
246.24200
246.06300
257-851-8
DTXSID1067467
2925290090
Characteristics
201.18000
1.08060
WHITE CRYSTALLINE POWDER OR POWDER
118-119 °C @ Solvent: Diethyl ether, Isopropanol
66.9ºC at 760 mmHg
165.7ºC
H2O: 1000 g/L (20 ºC)
Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances.
Safety Information
NONH for all modes of transport
1
36/37/38
S24/25
Xi
Stable at room temperature in closed containers under normal storage and handling conditions.
P201, P202, P264, P280, P281, P305+P351+P338, P308+P313, P337+P313, P405, P501
H319
|Warning|H315 (97.44%): Causes skin irritation [Warning Skin corrosion/irritation]|P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501|Aggregated GHS information provided by 39 companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
O-Methylisourea hydrogen sulfate Use and Manufacturing
Furfural (9.6 g, 0.1 mol), O-methylisothiourea sulfate (20.64 g, 0.12 mol) and ethyl acetoacetate (14.3 g, 0.11mol) were dissolved in anhydrous N, N-dimethylformamide (200 mL), sodium dicarbonate (33.6 g, 0.4 mmol) was addedthereto. The reaction mixture was heated to 70C under nitrogen atmosphere, stirred for 3 hours and cooled down toroom temperature. After addition of saturated brine (300 mL), a large amount of yellow suspended solids appeared, EtOAc (500 mL 32) was used for extraction, the organic phases were combined and washed by water (200 mL) andsaturated brine (100 mL), dried over anhydrous sodium sulfate, then concentrated under reduced pressure, and theresidue was purified by silica gel chromatography (PE:EtOAc=6-3:1) to give a pale yellow solid 2-f (15.0 g, yield: 57%).LC-MS (ESI): m/z =265.1[M+H]+.-Pyridine carboxaldehyde (5.0 g, 46.7 mmol), O-methylisothiourea sulfate (9.64 g, 56.0 mmol) and ethyl acetoacetate (6.67 g, 51.3 mmol) were dissolved in anhydrous N, N-dimethylformamide (100 mL), then sodium dicarbonate (15.7 g, 186.8 mmmol) was added into the solution. The reaction mixture was heated to 70C under nitrogen atmosphere, stirred for 3 hours and then cooled down to room temperature. After addition of saturated brine (200 mL), a large amount of yellow suspended solids appeared, EtOAc (500 mL *2) was used for extraction, the organic phases were combined and washed by water (200 mL) and saturated brine (100 mL), dried over anhydrous sodium sulfate, then concentrated under reduced pressure, and the residue was purified by silica gel chromatography (PE:EtOAc=10:1) to give a white solid 24-f (10.2 g, yield: 79%). LC-MS (ESI): m/z =276.3 [M+H]+.
It is mainly used to synthesize fluorouracil antitumor drugs, imidazole deworming drugs and new herbicides.
Carbamimidic acid, methyl ester, sulfate (1:1): ACTIVE
Computed Properties
Molecular Weight:172.16
Hydrogen Bond Donor Count:4
Hydrogen Bond Acceptor Count:6
Rotatable Bond Count:1
Exact Mass:172.01539253
Monoisotopic Mass:172.01539253
Topological Polar Surface Area:142
Heavy Atom Count:10
Complexity:124
Covalently-Bonded Unit Count:2
Compound Is Canonicalized:Yes
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O-Methylisourea hydrogen sulfate
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