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Cas Database |
| Name |
Benzoic acid,2-[[(1,1-dimethylethoxy)carbonyl]amino]-3-nitro-, methyl ester |
EINECS | 611-470-7 |
| CAS No. | 57113-90-3 | Density | 1.298 g/cm3 |
| PSA | 110.45000 | LogP | 3.32460 |
| Solubility | N/A | 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 | N/A | Appearance | N/A |
| Safety | Risk Codes | N/A | |
| Molecular Structure |
|
Hazard Symbols | N/A |
| Synonyms |
Methyl 2-(tert-butoxycarbonylamino)-3-nitrobenzoate;Benzoicacid, 2-[[(1,1-dimethylethoxy)carbonyl]amino]-3-nitro-methyl ester; |
Article Data | 7 |
Benzoic acid,2-[[(1,1-dimethylethoxy)carbonyl]amino]-3-nitro-, methyl ester Synthetic route
- 21606-04-2
methyl 2-carboxy-3-nitrobenzoate
- 121-44-8
triethylamine
- 75-65-0
tert-butyl alcohol
- 57113-90-3
methyl 2-(N-tert-butoxycarbonylamino)-3-nitrobenzoate
| Conditions | Yield |
|---|---|
| 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% |
- 21606-04-2
methyl 2-carboxy-3-nitrobenzoate
- 75-65-0
tert-butyl alcohol
- 57113-90-3
methyl 2-(N-tert-butoxycarbonylamino)-3-nitrobenzoate
| Conditions | Yield |
|---|---|
| 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% |
- 856414-36-3
2-Azidocarbonyl-3-nitro-benzoic acid methyl ester
- 75-65-0
tert-butyl alcohol
- 57113-90-3
methyl 2-(N-tert-butoxycarbonylamino)-3-nitrobenzoate
| Conditions | Yield |
|---|---|
| for 1.5h; Heating; Yield given; | |
| for 2h; Heating / reflux; |
- 21606-04-2
methyl 2-carboxy-3-nitrobenzoate
- 57113-90-3
methyl 2-(N-tert-butoxycarbonylamino)-3-nitrobenzoate
| Conditions | Yield |
|---|---|
| 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 |
- 73833-13-3
acid chloride of 1-methylhydrogen-3-nitrophthalate
- 57113-90-3
methyl 2-(N-tert-butoxycarbonylamino)-3-nitrobenzoate
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1: NaN3 / acetone; H2O / 1 h 2: 1.5 h / Heating View Scheme |
- 603-11-2
3-nitrophthalic acid
- 57113-90-3
methyl 2-(N-tert-butoxycarbonylamino)-3-nitrobenzoate
| Conditions | Yield |
|---|---|
| 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 |
- 73833-13-3
acid chloride of 1-methylhydrogen-3-nitrophthalate
- 68-12-2, 33513-42-7
N,N-dimethyl-formamide
- 75-65-0
tert-butyl alcohol
- 57113-90-3
methyl 2-(N-tert-butoxycarbonylamino)-3-nitrobenzoate
| Conditions | Yield |
|---|---|
| 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; |
- 57113-90-3
methyl 2-(N-tert-butoxycarbonylamino)-3-nitrobenzoate
- 589-15-1
1-bromomethyl-4-bromobenzene
- 892505-87-2
C20H21BrN2O6
| Conditions | Yield |
|---|---|
| With potassium carbonate In acetonitrile for 10h; Heating / reflux; | 92% |
- 57113-90-3
methyl 2-(N-tert-butoxycarbonylamino)-3-nitrobenzoate
- 169270-61-5
7-(bromomethyl)-5-oxo-5H-dibenzocycloheptene-10-carbonitrile
- 169270-79-5
methyl 2-<(tert-butoxycarbonyl)<(11-cyano-5-oxo-5H-dibenzocyclohepten-3-yl)methyl>amino>-3-nitrobenzoate
| Conditions | Yield |
|---|---|
| With potassium carbonate In acetonitrile for 4h; Heating; | 86% |
- 57113-90-3
methyl 2-(N-tert-butoxycarbonylamino)-3-nitrobenzoate
- 114772-54-2
4'-(bromomethyl)-1,1'-biphenyl-2-carbonitrile
- 139481-38-2
methyl 2-amino>-3-nitrobenzoate
| Conditions | Yield |
|---|---|
| With potassium carbonate In acetonitrile for 4h; Heating; | 85% |
| With potassium carbonate In acetonitrile at 80 - 85℃; for 5h; Heating / reflux; Industry scale; |
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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