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Name	(6R,7R)-3-[(E)-2-(2,4-dinitrophenyl)ethenyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid	EINECS	N/A
CAS No.	41906-86-9	Density	1.67g/cm3
PSA	231.89000	LogP	4.10510
Solubility	DMSO (Slightly), Methanol (Slightly)	Melting Point	103-113° (dec); mp 167-169° (dec) (Lee)
Formula	C₂₁H₁₆N₄O₈S₂	Boiling Point	872oC at 760 mmHg
Molecular Weight	516.512	Flash Point	481.2oC
Transport Information	N/A	Appearance	Orange to Red Solid
Safety		Risk Codes	N/A
Molecular Structure		Hazard Symbols	N/A
Synonyms	Nitrocefin [BAN];5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2- carboxylic acid,3-[(1E)-2-(2,4-dinitrophenyl)- ethenyl]-8-oxo-7-[(2-thienylacetyl)amino]-,(6R,7R)-;(6R-(3(E),6alpha,7beta))-3-(2-(2,4-Dinitrophenyl)ethenyl)-8-oxo-7-((2-thienylacetyl)amino)-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid;(7R)-3-((E)-2,4-Dinitrostyryl)-7-(2-thienylacetamido)-3-cephem-4-carboxylic acid;Nitrocefin;	Article Data	3

(6R,7R)-3-[(E)-2-(2,4-dinitrophenyl)ethenyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid Synthetic route

: C34H26N4O8S2

: 41906-86-9
Nitrocefin

Conditions

Conditions	Yield
With methoxybenzene; trifluoroacetic acid In dichloromethane at 0℃; for 0.5h;	87%

: 39098-97-0
2-thienylacetic acid chloride

: (6R,7R)-7-Amino-3-[(E)-2-(2,4-dinitro-phenyl)-vinyl]-8-oxo-5-thia-1-aza-bicyclo[4.2.0]oct-2-ene-2-carboxylic acid

: 41906-86-9
Nitrocefin

Conditions

Conditions	Yield
With N,N'-bis(trimethylsilyl)urea; ammonium bromide 1.) CH2Cl2, reflux, 1.5 h, 2.) CH2Cl2, -10 deg C, 1.5 h; Yield given. Multistep reaction;

: (6R,7R)-3-[(Z)-2,4-dinitrostyryl]-7-(2-thienylacetamido)-3-cephem-4-carboxylic acid

: 41906-86-9
Nitrocefin

Conditions

Conditions	Yield
In chloroform; dimethyl sulfoxide at 20℃; for 24h;	120 mg

: p-methoxybenzyl (6R,7R)-3-(2,4-dinitrostyryl)-7-(2-thienylacetamido)-3-cephem-4-carboxylate

A: 41906-86-9
Nitrocefin

B: (6R,7R)-3-[(Z)-2,4-dinitrostyryl]-7-(2-thienylacetamido)-3-cephem-4-carboxylic acid

Conditions

Conditions	Yield
With methoxybenzene; trifluoroacetic acid In dichloromethane for 0.25h; cooling; Title compound not separated from byproducts;

: 39098-97-0
2-thienylacetic acid chloride

: 41906-86-9
Nitrocefin

Conditions

Conditions	Yield
Multi-step reaction with 4 steps 1.1: 78 percent / potassium trimethylsilanolate / CH2Cl2; acetonitrile / 1 h / 20 °C 2.1: sodium iodide / butan-2-one / 20 °C 3.1: potassium trimethylsilanolate / CH2Cl2; acetonitrile / 1 h / -10 °C 3.2: 0.90 g / CH2Cl2; acetonitrile / 5 h / -10 - 20 °C 4.1: trifluoroacetic acid; anisole / CH2Cl2 / 0.25 h / cooling View Scheme
Multi-step reaction with 5 steps 1.1: 78 percent / potassium trimethylsilanolate / CH2Cl2; acetonitrile / 1 h / 20 °C 2.1: sodium iodide / butan-2-one / 20 °C 3.1: potassium trimethylsilanolate / CH2Cl2; acetonitrile / 1 h / -10 °C 3.2: 0.90 g / CH2Cl2; acetonitrile / 5 h / -10 - 20 °C 4.1: trifluoroacetic acid; anisole / CH2Cl2 / 0.25 h / cooling 5.1: 120 mg / CHCl3; dimethylsulfoxide / 24 h / 20 °C View Scheme

Yield

Multi-step reaction with 4 steps
1.1: 78 percent / potassium trimethylsilanolate / CH2Cl2; acetonitrile / 1 h / 20 °C
2.1: sodium iodide / butan-2-one / 20 °C
3.1: potassium trimethylsilanolate / CH2Cl2; acetonitrile / 1 h / -10 °C
3.2: 0.90 g / CH2Cl2; acetonitrile / 5 h / -10 - 20 °C
4.1: trifluoroacetic acid; anisole / CH2Cl2 / 0.25 h / cooling
View Scheme

Multi-step reaction with 5 steps
1.1: 78 percent / potassium trimethylsilanolate / CH2Cl2; acetonitrile / 1 h / 20 °C
2.1: sodium iodide / butan-2-one / 20 °C
3.1: potassium trimethylsilanolate / CH2Cl2; acetonitrile / 1 h / -10 °C
3.2: 0.90 g / CH2Cl2; acetonitrile / 5 h / -10 - 20 °C
4.1: trifluoroacetic acid; anisole / CH2Cl2 / 0.25 h / cooling
5.1: 120 mg / CHCl3; dimethylsulfoxide / 24 h / 20 °C
View Scheme

: 101182-25-6
(6R,7R)-4-methoxybenzyl-3-(chloromethyl)-8-oxo-7-(2-(thiophen-2-yl)acetamido)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

: 41906-86-9
Nitrocefin

Conditions

Conditions	Yield
Multi-step reaction with 3 steps 1.1: sodium iodide / butan-2-one / 20 °C 2.1: potassium trimethylsilanolate / CH2Cl2; acetonitrile / 1 h / -10 °C 2.2: 0.90 g / CH2Cl2; acetonitrile / 5 h / -10 - 20 °C 3.1: trifluoroacetic acid; anisole / CH2Cl2 / 0.25 h / cooling View Scheme
Multi-step reaction with 4 steps 1.1: sodium iodide / butan-2-one / 20 °C 2.1: potassium trimethylsilanolate / CH2Cl2; acetonitrile / 1 h / -10 °C 2.2: 0.90 g / CH2Cl2; acetonitrile / 5 h / -10 - 20 °C 3.1: trifluoroacetic acid; anisole / CH2Cl2 / 0.25 h / cooling 4.1: 120 mg / CHCl3; dimethylsulfoxide / 24 h / 20 °C View Scheme

: para-methoxybenzyl (6R,7R)-7-amino-3-chloromethyl-3-cephem-4-carboxylate hydrochloride

: 41906-86-9
Nitrocefin

Conditions

Conditions	Yield
Multi-step reaction with 4 steps 1.1: 78 percent / potassium trimethylsilanolate / CH2Cl2; acetonitrile / 1 h / 20 °C 2.1: sodium iodide / butan-2-one / 20 °C 3.1: potassium trimethylsilanolate / CH2Cl2; acetonitrile / 1 h / -10 °C 3.2: 0.90 g / CH2Cl2; acetonitrile / 5 h / -10 - 20 °C 4.1: trifluoroacetic acid; anisole / CH2Cl2 / 0.25 h / cooling View Scheme
Multi-step reaction with 5 steps 1.1: 78 percent / potassium trimethylsilanolate / CH2Cl2; acetonitrile / 1 h / 20 °C 2.1: sodium iodide / butan-2-one / 20 °C 3.1: potassium trimethylsilanolate / CH2Cl2; acetonitrile / 1 h / -10 °C 3.2: 0.90 g / CH2Cl2; acetonitrile / 5 h / -10 - 20 °C 4.1: trifluoroacetic acid; anisole / CH2Cl2 / 0.25 h / cooling 5.1: 120 mg / CHCl3; dimethylsulfoxide / 24 h / 20 °C View Scheme

Yield

: p-methoxybenzyl (6R,7R)-3-(2,4-dinitrostyryl)-7-(2-thienylacetamido)-3-cephem-4-carboxylate

: 41906-86-9
Nitrocefin

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: trifluoroacetic acid; anisole / CH2Cl2 / 0.25 h / cooling 2: 120 mg / CHCl3; dimethylsulfoxide / 24 h / 20 °C View Scheme

: [(6R,7R)-2-(4-Methoxy-benzyloxycarbonyl)-8-oxo-7-(2-thiophen-2-yl-acetylamino)-5-thia-1-aza-bicyclo[4.2.0]oct-2-en-3-ylmethyl]-triphenyl-phosphonium; iodide

: 41906-86-9
Nitrocefin

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1.1: potassium trimethylsilanolate / CH2Cl2; acetonitrile / 1 h / -10 °C 1.2: 0.90 g / CH2Cl2; acetonitrile / 5 h / -10 - 20 °C 2.1: trifluoroacetic acid; anisole / CH2Cl2 / 0.25 h / cooling View Scheme
Multi-step reaction with 3 steps 1.1: potassium trimethylsilanolate / CH2Cl2; acetonitrile / 1 h / -10 °C 1.2: 0.90 g / CH2Cl2; acetonitrile / 5 h / -10 - 20 °C 2.1: trifluoroacetic acid; anisole / CH2Cl2 / 0.25 h / cooling 3.1: 120 mg / CHCl3; dimethylsulfoxide / 24 h / 20 °C View Scheme

: 957-68-6
7-Aminocephalosporanic acid

: 41906-86-9
Nitrocefin

Conditions

Conditions	Yield
Multi-step reaction with 6 steps 1.1: water; sodium hydroxide / methanol / -20 - -10 °C 2.1: sodium hydroxide / acetone; water / 0 °C / pH 8 2.2: 0.5 h 3.1: phosphorus tribromide / tetrahydrofuran / -5 °C / Inert atmosphere 4.1: ethyl acetate / 15 h / 20 °C 5.1: sodium carbonate / dichloromethane / 2.5 h / 0 - 20 °C 6.1: methoxybenzene; trifluoroacetic acid / dichloromethane / 0.5 h / 0 °C View Scheme

Yield

Multi-step reaction with 6 steps
1.1: water; sodium hydroxide / methanol / -20 - -10 °C
2.1: sodium hydroxide / acetone; water / 0 °C / pH 8
2.2: 0.5 h
3.1: phosphorus tribromide / tetrahydrofuran / -5 °C / Inert atmosphere
4.1: ethyl acetate / 15 h / 20 °C
5.1: sodium carbonate / dichloromethane / 2.5 h / 0 - 20 °C
6.1: methoxybenzene; trifluoroacetic acid / dichloromethane / 0.5 h / 0 °C
View Scheme

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