[ CAS No. 22813-32-7 ]

Name: 2-(2-Nitro-1H-imidazol-1-yl)acetic acid
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SKU: A116634
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Quality Control of [ 22813-32-7 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 22813-32-7 ]

SDS

Product Details of [ 22813-32-7 ]

CAS No. :	22813-32-7	MDL No. :	MFCD12022607
Formula :	C₅H₅N₃O₄	Boiling Point :	487.2°C at 760 mmHg
Linear Structure Formula :	-	InChI Key :	N/A
M.W :	171.11	Pubchem ID :	327544
Synonyms :

Computed Properties of [ 22813-32-7 ]

TPSA :Topological Polar Surface Area	101	H-Bond Acceptor Count :	5
XLogP3 :	-	H-Bond Donor Count :	1
SP3 :	0.20	Rotatable Bond Count :	2

Safety of [ 22813-32-7 ]

Signal Word:	Warning	Class	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 22813-32-7 ]

Upstream synthesis route of [ 22813-32-7 ]
Downstream synthetic route of [ 22813-32-7 ]

[ 22813-32-7 ] Synthesis Path-Upstream 1~4

1
[ 127894-74-0 ]
[ 22813-32-7 ]

Yield	Reaction Conditions	Operation in experiment
100%	With methyl-phenyl-thioether; trifluoroacetic acid In water at 20℃;	Compound 2 (2.5g) is dissolved in 20 mL of a cocktail of TFA, water, thioanisole 95-2.5-2.5 and stirred at room temperature for one night. The mixture is then concentrated under vacuum and co-evaporated several times with diethyl ether until formation of a powder. After filtration, the precipitate is washed with dichloromethane and acetonitrile to give quantitatively the expected product. Mp 143°C (decomposition); ¹H NMR (DMSO-d₆, 400 MHz) δ 5.21 (s, 2H), 7.21 (d, 1 H, J=1.01 Hz), 7.64 (d, 1 H, J=1.01 Hz). ¹³C (DMSO-d₆, 101 MHz) δ 50.65, 127.69, 128.44, 168.56, 168.57; MS (ESI⁺/ESI ) m/z 170.12 [M-H]^", 341.05 [2M-H]-, 194.14 [M+Na]⁺.
90%	With trifluoroacetic acid In dichloromethane at 20℃; for 1.00 h;	tert-Butyl-(2-nitro-1H-imidazo-1-yl)acetate (0.19 g, 0.86 mmol) 4 was dissolved in a 30percent solution of trifluoroacetic acid in dichloromethane and stirred for 1 h at room temperature. The solvent was removed in vacuo to give compound 5 as a white solid (0.13 g, 90percent) which can be used without further purification;. ¹H NMR (MeOD) δ 7.65 (1H, s); 7.22 (1H, s); 5.23 (2H, s). ¹³C NMR (MeOD) δ 169.9; 129.0; 128.4; 51.8. IR (ATR, cm^-1) 3148; 2988; 2517; 1746; 1496; 1366; 1145; 775; 705. HRMS (ESI-) calcd for C₅H₄N₃O₄ [MH]: 170.0202, found: 170.0195.
87.5%	With trifluoroacetic acid In dichloromethane at 20℃; for 2.50 h;	General procedure: To a solution of CF3COOH (1 eq) in CH2Cl2 was added 7a–c (1 eq). The mixture was stirred atroom temperature for 2.5 h, and evaporated under reduced pressure. The residue was dissolved in themixture solvent (EA/PE, 1:1, v/v) under vigorous stirring. The mixture was filtrated to afford the solidproduct 10a–c.

Reference： [1] Patent: WO2012/87115, 2012, A1. Location in patent: Page/Page column 9
[2] Journal of Medicinal Chemistry, 2013, vol. 56, # 21, p. 8512 - 8520
[3] Bioorganic and Medicinal Chemistry, 2013, vol. 21, # 13, p. 3680 - 3688
[4] Molecules, 2016, vol. 21, # 12,

2
[ 5006-67-7 ]
[ 22813-32-7 ]

Reference： [1] Journal of Medicinal Chemistry, 1994, vol. 37, # 3, p. 381 - 391

3
[ 22813-31-6 ]
[ 22813-32-7 ]

Reference： [1] Journal of Labelled Compounds and Radiopharmaceuticals, 1997, vol. 40, p. 70 - 72
[2] Journal of Heterocyclic Chemistry, 2018, vol. 55, # 6, p. 1444 - 1449

4
[ 22668-01-5 ]
[ 22813-32-7 ]

Reference： [1] Journal of Heterocyclic Chemistry, 2018, vol. 55, # 6, p. 1444 - 1449

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Ghs Precautionary Statements

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P302 + P334	IF ON SKIN: Immerse in cool water/wrap in wet bandages.
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P304 + P340	IF INHALED: Remove victim to fresh air and Keep at rest in a position comfortable for breathing.
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P305 + P351 + P338	IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.
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P309 + P311	IF exposed or if you feel unwell: call a POISON CENTER or doctor/physician.
P332 + P313	IF SKIN irritation occurs: Get medical advice/attention.
P333 + P313	IF SKIN irritation or rash occurs: Get medical advice/attention.
P335 + P334	Brush off loose particles from skin. Immerse in cool water/wrap in wet bandages.
P337 + P313	IF eye irritation persists: Get medical advice/attention.
P342 + P311	IF experiencing respiratory symptoms: call a POISON CENTER or doctor/physician.
P370 + P376	In case of fire: Stop leak if safe to Do so.
P370 + P378	In case of fire:
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P371 + P380 + P375	In case of major fire and large quantities: Evacuate area. Fight fire remotely due to the risk of explosion.
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P401
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H200	Unstable explosive
H201	Explosive; mass explosion hazard
H202	Explosive; severe projection hazard
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H311	Toxic in contact with skin
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H315	Causes skin irritation
H316	Causes mild skin irritation
H317	May cause an allergic skin reaction
H318	Causes serious eye damage
H319	Causes serious eye irritation
H320	Causes eye irritation
H330	Fatal if inhaled
H331	Toxic if inhaled
H332	Harmful if inhaled
H333	May be harmful if inhaled
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Environmental hazards
Code	Phrase
H400	Very toxic to aquatic life
H401	Toxic to aquatic life
H402	Harmful to aquatic life
H410	Very toxic to aquatic life with long-lasting effects
H411	Toxic to aquatic life with long-lasting effects
H412	Harmful to aquatic life with long-lasting effects
H413	May cause long-lasting harmful effects to aquatic life
H420	Harms public health and the environment by destroying ozone in the upper atmosphere

[ CAS No. 22813-32-7 ]

Quality Control of [ 22813-32-7 ]

Related Doc. of [ 22813-32-7 ]

Product Details of [ 22813-32-7 ]

Computed Properties of [ 22813-32-7 ]

Safety of [ 22813-32-7 ]

Application In Synthesis of [ 22813-32-7 ]

[ 22813-32-7 ] Synthesis Path-Upstream 1~4

[ 22813-32-7 ] Synthesis Path-Downstream 1~10