Product Name

  • Name

    BENZOIC ACID, 2-[[(1,1-DIMETHYLETHOXY)CARBONYL]AMINO]-3-NITRO-METHYL ESTER

  • EINECS 611-470-7
  • CAS No. 57113-90-3
  • Article Data7
  • CAS DataBase
  • Density 1.298 g/cm3
  • Solubility
  • Melting Point 104.0 to 108.0 °C
  • Formula C13H16N2O6
  • Boiling Point 376.924 °C at 760 mmHg
  • Molecular Weight 296.28
  • Flash Point 181.758 °C
  • Transport Information
  • Appearance
  • Safety
  • Risk Codes
  • Molecular Structure Molecular Structure of 57113-90-3 (BENZOIC ACID, 2-[[(1,1-DIMETHYLETHOXY)CARBONYL]AMINO]-3-NITRO-METHYL ESTER)
  • Hazard Symbols
  • Synonyms Methyl 2-(tert-butoxycarbonylamino)-3-nitrobenzoate;Benzoicacid, 2-[[(1,1-dimethylethoxy)carbonyl]amino]-3-nitro-methyl ester;
  • PSA 110.45000
  • LogP 3.32460

Synthetic route

methyl 2-carboxy-3-nitrobenzoate
21606-04-2

methyl 2-carboxy-3-nitrobenzoate

triethylamine
121-44-8

triethylamine

tert-butyl alcohol
75-65-0

tert-butyl alcohol

methyl 2-(N-tert-butoxycarbonylamino)-3-nitrobenzoate
57113-90-3

methyl 2-(N-tert-butoxycarbonylamino)-3-nitrobenzoate

Conditions
ConditionsYield
Stage #1: methyl 2-carboxy-3-nitrobenzoate; triethylamine With diphenyl phosphoryl azide In DMF (N,N-dimethyl-formamide) at 20 - 35℃; for 3h; Industry scale;
Stage #2: tert-butyl alcohol In DMF (N,N-dimethyl-formamide) at 85 - 90℃; for 4 - 7h; Heating / reflux;		86.7%
...Expand
methyl 2-carboxy-3-nitrobenzoate
21606-04-2

methyl 2-carboxy-3-nitrobenzoate

tert-butyl alcohol
75-65-0

tert-butyl alcohol

methyl 2-(N-tert-butoxycarbonylamino)-3-nitrobenzoate
57113-90-3

methyl 2-(N-tert-butoxycarbonylamino)-3-nitrobenzoate

Conditions
ConditionsYield
Stage #1: methyl 2-carboxy-3-nitrobenzoate With diphenyl phosphoryl azide; triethylamine In N,N-dimethyl-formamide at 20 - 31℃; Inert atmosphere;
Stage #2: tert-butyl alcohol In N,N-dimethyl-formamide at 85 - 87℃; for 9h;
Stage #3: With methanol at 50 - 55℃; for 3h;		72.5%
2-Azidocarbonyl-3-nitro-benzoic acid methyl ester
856414-36-3

2-Azidocarbonyl-3-nitro-benzoic acid methyl ester

tert-butyl alcohol
75-65-0

tert-butyl alcohol

methyl 2-(N-tert-butoxycarbonylamino)-3-nitrobenzoate
57113-90-3

methyl 2-(N-tert-butoxycarbonylamino)-3-nitrobenzoate

Conditions
ConditionsYield
for 1.5h; Heating; Yield given;
for 2h; Heating / reflux;
methyl 2-carboxy-3-nitrobenzoate
21606-04-2

methyl 2-carboxy-3-nitrobenzoate

methyl 2-(N-tert-butoxycarbonylamino)-3-nitrobenzoate
57113-90-3

methyl 2-(N-tert-butoxycarbonylamino)-3-nitrobenzoate

Conditions
ConditionsYield
Multi-step reaction with 3 steps
1: SOCl2, DMF / toluene / 0.5 h / Heating
2: NaN3 / acetone; H2O / 1 h
3: 1.5 h / Heating
View Scheme
Multi-step reaction with 2 steps
1.1: N,N-dimethyl-formamide; thionyl chloride / toluene / 2.5 h / 75 °C
2.1: sodium azide; tetrabutylammomium bromide / toluene / 4 h / -10 - -5 °C
2.2: 1 h / 80 - 85 °C
View Scheme
acid chloride of 1-methylhydrogen-3-nitrophthalate
73833-13-3

acid chloride of 1-methylhydrogen-3-nitrophthalate

methyl 2-(N-tert-butoxycarbonylamino)-3-nitrobenzoate
57113-90-3

methyl 2-(N-tert-butoxycarbonylamino)-3-nitrobenzoate

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: NaN3 / acetone; H2O / 1 h
2: 1.5 h / Heating
View Scheme
3-nitrophthalic acid
603-11-2

3-nitrophthalic acid

methyl 2-(N-tert-butoxycarbonylamino)-3-nitrobenzoate
57113-90-3

methyl 2-(N-tert-butoxycarbonylamino)-3-nitrobenzoate

Conditions
ConditionsYield
Multi-step reaction with 4 steps
1: concd. H2SO4 / methanol
2: SOCl2, DMF / toluene / 0.5 h / Heating
3: NaN3 / acetone; H2O / 1 h
4: 1.5 h / Heating
View Scheme
Multi-step reaction with 3 steps
1.1: sulfuric acid / 24.75 h / 20 - 65 °C
2.1: N,N-dimethyl-formamide; thionyl chloride / toluene / 2.5 h / 75 °C
3.1: sodium azide; tetrabutylammomium bromide / toluene / 4 h / -10 - -5 °C
3.2: 1 h / 80 - 85 °C
View Scheme
acid chloride of 1-methylhydrogen-3-nitrophthalate
73833-13-3

acid chloride of 1-methylhydrogen-3-nitrophthalate

N,N-dimethyl-formamide
68-12-2, 33513-42-7

N,N-dimethyl-formamide

tert-butyl alcohol
75-65-0

tert-butyl alcohol

methyl 2-(N-tert-butoxycarbonylamino)-3-nitrobenzoate
57113-90-3

methyl 2-(N-tert-butoxycarbonylamino)-3-nitrobenzoate

Conditions
ConditionsYield
Stage #1: acid chloride of 1-methylhydrogen-3-nitrophthalate; N,N-dimethyl-formamide With sodium azide; tetrabutylammomium bromide In toluene at -10 - -5℃; for 4h;
Stage #2: tert-butyl alcohol In toluene at 80 - 85℃; for 1h;
...Expand
methyl 2-(N-tert-butoxycarbonylamino)-3-nitrobenzoate
57113-90-3

methyl 2-(N-tert-butoxycarbonylamino)-3-nitrobenzoate

1-bromomethyl-4-bromobenzene
589-15-1

1-bromomethyl-4-bromobenzene

C20H21BrN2O6
892505-87-2

C20H21BrN2O6

Conditions
ConditionsYield
With potassium carbonate In acetonitrile for 10h; Heating / reflux;92%
methyl 2-(N-tert-butoxycarbonylamino)-3-nitrobenzoate
57113-90-3

methyl 2-(N-tert-butoxycarbonylamino)-3-nitrobenzoate

7-(bromomethyl)-5-oxo-5H-dibenzocycloheptene-10-carbonitrile
169270-61-5

7-(bromomethyl)-5-oxo-5H-dibenzocycloheptene-10-carbonitrile

methyl 2-<(tert-butoxycarbonyl)<(11-cyano-5-oxo-5H-dibenzocyclohepten-3-yl)methyl>amino>-3-nitrobenzoate
169270-79-5

methyl 2-<(tert-butoxycarbonyl)<(11-cyano-5-oxo-5H-dibenzocyclohepten-3-yl)methyl>amino>-3-nitrobenzoate

Conditions
ConditionsYield
With potassium carbonate In acetonitrile for 4h; Heating;86%
methyl 2-(N-tert-butoxycarbonylamino)-3-nitrobenzoate
57113-90-3

methyl 2-(N-tert-butoxycarbonylamino)-3-nitrobenzoate

4'-(bromomethyl)-1,1'-biphenyl-2-carbonitrile
114772-54-2

4'-(bromomethyl)-1,1'-biphenyl-2-carbonitrile

methyl 2-amino>-3-nitrobenzoate
139481-38-2

methyl 2-amino>-3-nitrobenzoate

Conditions
ConditionsYield
With potassium carbonate In acetonitrile for 4h; Heating;85%
With potassium carbonate In acetonitrile at 80 - 85℃; for 5h; Heating / reflux; Industry scale;
methyl 2-(N-tert-butoxycarbonylamino)-3-nitrobenzoate
57113-90-3

methyl 2-(N-tert-butoxycarbonylamino)-3-nitrobenzoate

Methyl 3-amino-2-[(tert-butoxycarbonyl)amino]benzoate
474708-09-3

Methyl 3-amino-2-[(tert-butoxycarbonyl)amino]benzoate

Conditions
ConditionsYield
With hydrogen; palladium on activated charcoal In methanol at 20℃; for 5h;82%
1-benzyl-5-[4'-(bromomethyl)biphenyl-2-yl]-1H-tetrazole

1-benzyl-5-[4'-(bromomethyl)biphenyl-2-yl]-1H-tetrazole

methyl 2-(N-tert-butoxycarbonylamino)-3-nitrobenzoate
57113-90-3

methyl 2-(N-tert-butoxycarbonylamino)-3-nitrobenzoate

methyl 2-(N-tert-butoxycarbonyl-N-{(2'-[1-benzyl-1H-tetrazol-5-yl]biphenyl-4-yl)methyl}amino)-3-nitrobenzoate
1307853-80-0

methyl 2-(N-tert-butoxycarbonyl-N-{(2'-[1-benzyl-1H-tetrazol-5-yl]biphenyl-4-yl)methyl}amino)-3-nitrobenzoate

Conditions
ConditionsYield
With potassium carbonate In acetonitrile for 3h; Inert atmosphere; Reflux;81%
1-benzyl-5-[4'-(bromomethyl)biphenyl-2-yl]-1H-tetrazole

1-benzyl-5-[4'-(bromomethyl)biphenyl-2-yl]-1H-tetrazole

methyl 2-(N-tert-butoxycarbonylamino)-3-nitrobenzoate
57113-90-3

methyl 2-(N-tert-butoxycarbonylamino)-3-nitrobenzoate

methyl 2-(N-tert-butoxycarbonyl-N-{(2'-[1-benzyl-1H-tetrazol-5-yl]biphenyl-4-yl)methyl}amino)-3-nitrobenzoate
1307853-80-0

methyl 2-(N-tert-butoxycarbonyl-N-{(2'-[1-benzyl-1H-tetrazol-5-yl]biphenyl-4-yl)methyl}amino)-3-nitrobenzoate

Conditions
ConditionsYield
With potassium carbonate In acetonitrile for 9h; Reflux; Inert atmosphere;81%
5-[4'-(bromomethyl)biphenyl-2-yl]-1-(p-methoxybenzyl)-1H-tetrazole
1307853-40-2

5-[4'-(bromomethyl)biphenyl-2-yl]-1-(p-methoxybenzyl)-1H-tetrazole

methyl 2-(N-tert-butoxycarbonylamino)-3-nitrobenzoate
57113-90-3

methyl 2-(N-tert-butoxycarbonylamino)-3-nitrobenzoate

methyl 2-(N-tert-butoxycarbonyl-N-{(2'-[1-(p-methoxybenzyl)-1H-tetrazol-5-yl]biphenyl-4-yl)methyl}amino)-3-nitrobenzoate
1307853-69-5

methyl 2-(N-tert-butoxycarbonyl-N-{(2'-[1-(p-methoxybenzyl)-1H-tetrazol-5-yl]biphenyl-4-yl)methyl}amino)-3-nitrobenzoate

Conditions
ConditionsYield
With potassium carbonate In acetonitrile for 6h; Reflux; Inert atmosphere;71.1%
methyl 2-(N-tert-butoxycarbonylamino)-3-nitrobenzoate
57113-90-3

methyl 2-(N-tert-butoxycarbonylamino)-3-nitrobenzoate

Methyl 4'-(bromomethyl)biphenyl-2-carboxylate
114772-38-2

Methyl 4'-(bromomethyl)biphenyl-2-carboxylate

4'-{[tert-Butoxycarbonyl-(2-methoxycarbonyl-6-nitro-phenyl)-amino]-methyl}-biphenyl-2-carboxylic acid methyl ester
150058-11-0

4'-{[tert-Butoxycarbonyl-(2-methoxycarbonyl-6-nitro-phenyl)-amino]-methyl}-biphenyl-2-carboxylic acid methyl ester

Conditions
ConditionsYield
With potassium carbonate In acetonitrile for 4h; Heating;
methyl 2-(N-tert-butoxycarbonylamino)-3-nitrobenzoate
57113-90-3

methyl 2-(N-tert-butoxycarbonylamino)-3-nitrobenzoate

7-(bromomethyl)dibenzooxepin-10-carbonitrile
169270-73-9

7-(bromomethyl)dibenzooxepin-10-carbonitrile

2-[tert-Butoxycarbonyl-(11-cyano-dibenzo[b,f]oxepin-3-ylmethyl)-amino]-3-nitro-benzoic acid methyl ester
1028312-00-6

2-[tert-Butoxycarbonyl-(11-cyano-dibenzo[b,f]oxepin-3-ylmethyl)-amino]-3-nitro-benzoic acid methyl ester

Conditions
ConditionsYield
With potassium carbonate In acetonitrile for 4h; Heating;
methyl 2-(N-tert-butoxycarbonylamino)-3-nitrobenzoate
57113-90-3

methyl 2-(N-tert-butoxycarbonylamino)-3-nitrobenzoate

methyl 3-amino-2-[[(2'-cyanobiphenyl-4-yl)methyl]amino]benzoate
136304-78-4

methyl 3-amino-2-[[(2'-cyanobiphenyl-4-yl)methyl]amino]benzoate

Conditions
ConditionsYield
Multi-step reaction with 3 steps
1: 85 percent / K2CO3 / acetonitrile / 4 h / Heating
2: 77 percent / 30percent ethanolic HCl / ethyl acetate / 1 h / Ambient temperature
3: 1.) FeCl3*6H2O, activated carbon, 2.) hydrazine monohydrate / 1.) MeOH, THF, reflux, 30 min, 2.) MeOH, THF, reflux, 14 h
View Scheme
Multi-step reaction with 2 steps
1.1: potassium carbonate; tetrabutylammomium bromide / toluene / 12 h / 80 - 85 °C
1.2: 3 h / Reflux
2.1: tin(ll) chloride / ethyl acetate / 1.5 h / Reflux
2.2: 4.5 h / -10 - 0 °C
2.3: 0.5 h / Reflux
View Scheme
methyl 2-(N-tert-butoxycarbonylamino)-3-nitrobenzoate
57113-90-3

methyl 2-(N-tert-butoxycarbonylamino)-3-nitrobenzoate

ethyl 3-amino-2-<<(2'-cyanobiphenyl-4-yl)methyl>amino>benzoate
136285-69-3

ethyl 3-amino-2-<<(2'-cyanobiphenyl-4-yl)methyl>amino>benzoate

Conditions
ConditionsYield
Multi-step reaction with 4 steps
1: 85 percent / K2CO3 / acetonitrile / 4 h / Heating
2: 77 percent / 30percent ethanolic HCl / ethyl acetate / 1 h / Ambient temperature
3: 1.) FeCl3*6H2O, activated carbon, 2.) hydrazine monohydrate / 1.) MeOH, THF, reflux, 30 min, 2.) MeOH, THF, reflux, 14 h
4: 78 percent / ethanol / 1.5 h / Heating
View Scheme
methyl 2-(N-tert-butoxycarbonylamino)-3-nitrobenzoate
57113-90-3

methyl 2-(N-tert-butoxycarbonylamino)-3-nitrobenzoate

methyl 3-amino-2-<<<2'-(methoxycarbonyl)biphenyl-4-yl>methyl>amino>benzoate
139481-37-1

methyl 3-amino-2-<<<2'-(methoxycarbonyl)biphenyl-4-yl>methyl>amino>benzoate

Conditions
ConditionsYield
Multi-step reaction with 3 steps
1: K2CO3 / acetonitrile / 4 h / Heating
2: 30percent ethanolic HCl / ethyl acetate / 1 h / Ambient temperature
3: 1.) FeCl3*6H2O, activated carbon, 2.) hydrazine monohydrate / 1.) MeOH, THF, reflux, 30 min, 2.) MeOH, THF, reflux, 14 h
View Scheme
methyl 2-(N-tert-butoxycarbonylamino)-3-nitrobenzoate
57113-90-3

methyl 2-(N-tert-butoxycarbonylamino)-3-nitrobenzoate

methyl 2-<<2'-cyanobiphenyl-4-yl)methyl>amino>-3-nitrobenzoate
139481-28-0

methyl 2-<<2'-cyanobiphenyl-4-yl)methyl>amino>-3-nitrobenzoate

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: 85 percent / K2CO3 / acetonitrile / 4 h / Heating
2: 77 percent / 30percent ethanolic HCl / ethyl acetate / 1 h / Ambient temperature
View Scheme
methyl 2-(N-tert-butoxycarbonylamino)-3-nitrobenzoate
57113-90-3

methyl 2-(N-tert-butoxycarbonylamino)-3-nitrobenzoate

methyl 1-<(2'-cyanobiphenyl-4-yl)methyl>-2,3-dihydro-2-oxo-1H-benzimidazole-7-carboxylate
139481-33-7

methyl 1-<(2'-cyanobiphenyl-4-yl)methyl>-2,3-dihydro-2-oxo-1H-benzimidazole-7-carboxylate

Conditions
ConditionsYield
Multi-step reaction with 5 steps
1: 85 percent / K2CO3 / acetonitrile / 4 h / Heating
2: 77 percent / 30percent ethanolic HCl / ethyl acetate / 1 h / Ambient temperature
3: 1.) FeCl3*6H2O, activated carbon, 2.) hydrazine monohydrate / 1.) MeOH, THF, reflux, 30 min, 2.) MeOH, THF, reflux, 14 h
4: 90 percent / pyridine / 3 h / Ambient temperature
5: 89 percent / NaOMe / methanol / 21 h / Heating
View Scheme
methyl 2-(N-tert-butoxycarbonylamino)-3-nitrobenzoate
57113-90-3

methyl 2-(N-tert-butoxycarbonylamino)-3-nitrobenzoate

methyl 2-chloro-1-<(2'-cyanobiphenyl-4-yl)methyl>-1H-benzimidazole-7-carboxylate
139481-34-8

methyl 2-chloro-1-<(2'-cyanobiphenyl-4-yl)methyl>-1H-benzimidazole-7-carboxylate

Conditions
ConditionsYield
Multi-step reaction with 6 steps
1: 85 percent / K2CO3 / acetonitrile / 4 h / Heating
2: 77 percent / 30percent ethanolic HCl / ethyl acetate / 1 h / Ambient temperature
3: 1.) FeCl3*6H2O, activated carbon, 2.) hydrazine monohydrate / 1.) MeOH, THF, reflux, 30 min, 2.) MeOH, THF, reflux, 14 h
4: 90 percent / pyridine / 3 h / Ambient temperature
5: 89 percent / NaOMe / methanol / 21 h / Heating
6: 34 percent / POCl3 / 8 h / Heating
View Scheme
methyl 2-(N-tert-butoxycarbonylamino)-3-nitrobenzoate
57113-90-3

methyl 2-(N-tert-butoxycarbonylamino)-3-nitrobenzoate

ethyl 1-<(2'-cyanobiphenyl-4-yl)methyl>-2-methyl-1H-benzimidazole-7-carboxylate
136304-69-3

ethyl 1-<(2'-cyanobiphenyl-4-yl)methyl>-2-methyl-1H-benzimidazole-7-carboxylate

Conditions
ConditionsYield
Multi-step reaction with 5 steps
1: 85 percent / K2CO3 / acetonitrile / 4 h / Heating
2: 77 percent / 30percent ethanolic HCl / ethyl acetate / 1 h / Ambient temperature
3: 1.) FeCl3*6H2O, activated carbon, 2.) hydrazine monohydrate / 1.) MeOH, THF, reflux, 30 min, 2.) MeOH, THF, reflux, 14 h
4: 78 percent / ethanol / 1.5 h / Heating
5: 73 percent / Et3N / CH2Cl2 / 2 h / Ambient temperature
View Scheme
methyl 2-(N-tert-butoxycarbonylamino)-3-nitrobenzoate
57113-90-3

methyl 2-(N-tert-butoxycarbonylamino)-3-nitrobenzoate

1-<(2'-cyanobiphenyl-4-yl)methyl>-2-<(methylthio)methyl>-1H-benzimidazole-7-carboxylic acid

1-<(2'-cyanobiphenyl-4-yl)methyl>-2-<(methylthio)methyl>-1H-benzimidazole-7-carboxylic acid

Conditions
ConditionsYield
Multi-step reaction with 7 steps
1: 85 percent / K2CO3 / acetonitrile / 4 h / Heating
2: 77 percent / 30percent ethanolic HCl / ethyl acetate / 1 h / Ambient temperature
3: 1.) FeCl3*6H2O, activated carbon, 2.) hydrazine monohydrate / 1.) MeOH, THF, reflux, 30 min, 2.) MeOH, THF, reflux, 14 h
4: 78 percent / ethanol / 1.5 h / Heating
5: 76 percent / CH2Cl2 / 2 h / Ambient temperature
6: acetonitrile; H2O / 41 h / 80 °C
7: 1 N aq. NaOH / ethanol / 3 h / Heating
View Scheme
methyl 2-(N-tert-butoxycarbonylamino)-3-nitrobenzoate
57113-90-3

methyl 2-(N-tert-butoxycarbonylamino)-3-nitrobenzoate

3-(2'-Cyano-biphenyl-4-ylmethyl)-2-methoxy-3H-benzoimidazole-4-carboxylic acid methyl ester
139481-47-3

3-(2'-Cyano-biphenyl-4-ylmethyl)-2-methoxy-3H-benzoimidazole-4-carboxylic acid methyl ester

Conditions
ConditionsYield
Multi-step reaction with 4 steps
1: 85 percent / K2CO3 / acetonitrile / 4 h / Heating
2: 77 percent / 30percent ethanolic HCl / ethyl acetate / 1 h / Ambient temperature
3: 1.) FeCl3*6H2O, activated carbon, 2.) hydrazine monohydrate / 1.) MeOH, THF, reflux, 30 min, 2.) MeOH, THF, reflux, 14 h
4: 70 percent / acetic acid / 0.67 h / 80 - 90 °C
View Scheme
methyl 2-(N-tert-butoxycarbonylamino)-3-nitrobenzoate
57113-90-3

methyl 2-(N-tert-butoxycarbonylamino)-3-nitrobenzoate

3-(2'-Cyano-biphenyl-4-ylmethyl)-2-methylamino-3H-benzoimidazole-4-carboxylic acid methyl ester
139481-48-4

3-(2'-Cyano-biphenyl-4-ylmethyl)-2-methylamino-3H-benzoimidazole-4-carboxylic acid methyl ester

Conditions
ConditionsYield
Multi-step reaction with 5 steps
1: 85 percent / K2CO3 / acetonitrile / 4 h / Heating
2: 77 percent / 30percent ethanolic HCl / ethyl acetate / 1 h / Ambient temperature
3: 1.) FeCl3*6H2O, activated carbon, 2.) hydrazine monohydrate / 1.) MeOH, THF, reflux, 30 min, 2.) MeOH, THF, reflux, 14 h
4: ethanol / 17 h / 50 °C
5: 1.) methyl iodide, 2.) HCl / 1.) EtOH, reflux, 24 h, 2.) EtOH, H2O
View Scheme
methyl 2-(N-tert-butoxycarbonylamino)-3-nitrobenzoate
57113-90-3

methyl 2-(N-tert-butoxycarbonylamino)-3-nitrobenzoate

ethyl 1-<(2'-cyanobiphenyl-4-yl)methyl>-2-mercapto-1H-benzimidazole-7-carboxylate
139481-43-9

ethyl 1-<(2'-cyanobiphenyl-4-yl)methyl>-2-mercapto-1H-benzimidazole-7-carboxylate

Conditions
ConditionsYield
Multi-step reaction with 5 steps
1: 85 percent / K2CO3 / acetonitrile / 4 h / Heating
2: 77 percent / 30percent ethanolic HCl / ethyl acetate / 1 h / Ambient temperature
3: 1.) FeCl3*6H2O, activated carbon, 2.) hydrazine monohydrate / 1.) MeOH, THF, reflux, 30 min, 2.) MeOH, THF, reflux, 14 h
4: 78 percent / ethanol / 1.5 h / Heating
5: 82 percent / ethanol / 8 h / Heating
View Scheme
methyl 2-(N-tert-butoxycarbonylamino)-3-nitrobenzoate
57113-90-3

methyl 2-(N-tert-butoxycarbonylamino)-3-nitrobenzoate

methyl 2-<<<2'-(methoxycarbonyl)biphenyl-4-yl>methyl>amino>-3-nitrobenzoate
139481-36-0

methyl 2-<<<2'-(methoxycarbonyl)biphenyl-4-yl>methyl>amino>-3-nitrobenzoate

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: K2CO3 / acetonitrile / 4 h / Heating
2: 30percent ethanolic HCl / ethyl acetate / 1 h / Ambient temperature
View Scheme
methyl 2-(N-tert-butoxycarbonylamino)-3-nitrobenzoate
57113-90-3

methyl 2-(N-tert-butoxycarbonylamino)-3-nitrobenzoate

methyl 2-<<(2'-cyanobiphenyl-4-yl)methyl>amino>-3-<(methoxycarbonyl)amino>benzoate
139481-35-9

methyl 2-<<(2'-cyanobiphenyl-4-yl)methyl>amino>-3-<(methoxycarbonyl)amino>benzoate

Conditions
ConditionsYield
Multi-step reaction with 4 steps
1: 85 percent / K2CO3 / acetonitrile / 4 h / Heating
2: 77 percent / 30percent ethanolic HCl / ethyl acetate / 1 h / Ambient temperature
3: 1.) FeCl3*6H2O, activated carbon, 2.) hydrazine monohydrate / 1.) MeOH, THF, reflux, 30 min, 2.) MeOH, THF, reflux, 14 h
4: 90 percent / pyridine / 3 h / Ambient temperature
View Scheme
methyl 2-(N-tert-butoxycarbonylamino)-3-nitrobenzoate
57113-90-3

methyl 2-(N-tert-butoxycarbonylamino)-3-nitrobenzoate

2-[(2'-Cyano-biphenyl-4-ylmethyl)-amino]-3-(3-methyl-thioureido)-benzoic acid methyl ester
139481-31-5

2-[(2'-Cyano-biphenyl-4-ylmethyl)-amino]-3-(3-methyl-thioureido)-benzoic acid methyl ester

Conditions
ConditionsYield
Multi-step reaction with 4 steps
1: 85 percent / K2CO3 / acetonitrile / 4 h / Heating
2: 77 percent / 30percent ethanolic HCl / ethyl acetate / 1 h / Ambient temperature
3: 1.) FeCl3*6H2O, activated carbon, 2.) hydrazine monohydrate / 1.) MeOH, THF, reflux, 30 min, 2.) MeOH, THF, reflux, 14 h
4: ethanol / 17 h / 50 °C
View Scheme

Benzoic acid,2-[[(1,1-dimethylethoxy)carbonyl]amino]-3-nitro-, methyl ester Specification

The CAS register number of Benzoic acid,2-[[(1,1-dimethylethoxy)carbonyl]amino]-3-nitro-, methyl ester is 57113-90-3. It also can be called as Benzoicacid, 2-[[(1,1-dimethylethoxy)carbonyl]amino]-3-nitro-methyl ester and the systematic name about this chemical is methyl 2-[(tert-butoxycarbonyl)amino]-3-nitrobenzoate. The molecular formula about this chemical is C13H16N2O6 and the molecular weight is 296.28.

Physical properties about Benzoic acid,2-[[(1,1-dimethylethoxy)carbonyl]amino]-3-nitro-, methyl ester are: (1)ACD/LogP: 4.44; (2)ACD/LogD (pH 5.5): 4; (3)ACD/LogD (pH 7.4): 4; (4)ACD/BCF (pH 5.5): 1070; (5)ACD/BCF (pH 7.4): 1070; (6)ACD/KOC (pH 5.5): 5128; (7)ACD/KOC (pH 7.4): 5128; (8)#H bond acceptors: 8; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 6; (11)Polar Surface Area: 110.45Å2; (12)Index of Refraction: 1.566; (13)Molar Refractivity: 74.453 cm3; (14)Molar Volume: 228.181 cm3; (15)Polarizability: 29.515x10-24cm3; (16)Surface Tension: 49.57 dyne/cm; (17)Enthalpy of Vaporization: 62.463 kJ/mol; (18)Boiling Point: 376.924 °C at 760 mmHg.

You can still convert the following datas into molecular structure:
(1)SMILES: [O-][N+](=O)c1cccc(C(=O)OC)c1NC(=O)OC(C)(C)C
(2)InChI: InChI=1/C13H16N2O6/c1-13(2,3)21-12(17)14-10-8(11(16)20-4)6-5-7-9(10)15(18)19/h5-7H,1-4H3,(H,14,17)
(3)InChIKey: VEDIIGMQOAWKGH-UHFFFAOYAQ
(4)Std. InChI: InChI=1S/C13H16N2O6/c1-13(2,3)21-12(17)14-10-8(11(16)20-4)6-5-7-9(10)15(18)19/h5-7H,1-4H3,(H,14,17)
(5)Std. InChIKey: VEDIIGMQOAWKGH-UHFFFAOYSA-N

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