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Cas Database |
| Name |
5-Aminothiophene-2-carboxylic acid methyl ester |
EINECS | 200-110-4 |
| CAS No. | 14597-58-1 | Density | 1.319g/cm3 |
| PSA | 80.56000 | LogP | 1.69810 |
| Solubility | N/A | Melting Point |
81 °C |
| Formula | C6H7NO2S | Boiling Point | 304.8 °C at 760 mmHg |
| Molecular Weight | 157.193 | Flash Point | 138.1 °C |
| Transport Information | N/A | Appearance | N/A |
| Safety | Risk Codes | N/A | |
| Molecular Structure |
|
Hazard Symbols | N/A |
| Synonyms |
5-Aminothiophene-2-carboxylicacid methyl ester;Methyl 5-amino-2-thiophenecarboxylate; |
Article Data | 18 |
5-Aminothiophene-2-carboxylic acid methyl ester Synthetic route
- 5832-01-9
methyl 5-nitrothiophene-2-carboxylate
- 14597-58-1
methyl 5-aminothiophene-2-carboxylate
| Conditions | Yield |
|---|---|
| With palladium 10% on activated carbon; hydrogen In ethyl acetate at 20℃; for 2h; | 100% |
| With hydrogen; palladium 10% on activated carbon In ethanol under 760.051 Torr; | 92% |
| Stage #1: methyl 5-nitrothiophene-2-carboxylate With hydrogenchloride; tin(ll) chloride In ethanol; water at 20 - 35℃; for 2h; Stage #2: In water pH=9; basic conditions; | 66% |
- 67-56-1
methanol
- 527-72-0
2-thiophenylcarboxylic acid
A
- 14597-58-1
methyl 5-aminothiophene-2-carboxylate
B
- 89499-43-4
methyl 4-aminothiophene-2-carboxylate
| Conditions | Yield |
|---|---|
| Stage #1: 2-thiophenylcarboxylic acid With sulfuric acid; nitric acid at 0 - 10℃; for 1.25h; Stage #2: methanol With thionyl chloride at 20℃; Reflux; | A 8.5% B 31% |
- 6317-37-9
5-nitrothiophene-2-carboxylic acid
- 14597-58-1
methyl 5-aminothiophene-2-carboxylate
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1: SOCl2 2: Fe; AcOH View Scheme | |
| Multi-step reaction with 3 steps 1: thionyl chloride / 1,2-dichloro-ethane / 0.5 h / 150 °C / Microwave irradiation 2: dichloromethane / 0 - 20 °C 3: 20 % Pd(OH)2/C; hydrogen / ethanol View Scheme | |
| Multi-step reaction with 2 steps 1: methanol / Reflux 2: ammonium formate; zinc / ethanol; ethyl acetate View Scheme |
- 5832-01-9
methyl 5-nitrothiophene-2-carboxylate
- 7439-89-6
iron
- 14597-58-1
methyl 5-aminothiophene-2-carboxylate
| Conditions | Yield |
|---|---|
| In methanol; water |
- 527-72-0
2-thiophenylcarboxylic acid
A
- 14597-58-1
methyl 5-aminothiophene-2-carboxylate
B
- 89499-43-4
methyl 4-aminothiophene-2-carboxylate
| Conditions | Yield |
|---|---|
| Stage #1: 2-thiophenylcarboxylic acid With sulfuric acid; nitric acid at 0 - 10℃; Stage #2: With methanol; thionyl chloride at 20℃; Reflux; Stage #3: With hydrogenchloride; iron; ammonium chloride In methanol; water at 20 - 70℃; |
- 39978-57-9
5-nitrothiophene-2-carbonyl chloride
- 14597-58-1
methyl 5-aminothiophene-2-carboxylate
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1: dichloromethane / 0 - 20 °C 2: 20 % Pd(OH)2/C; hydrogen / ethanol View Scheme |
- 14597-58-1
methyl 5-aminothiophene-2-carboxylate
- 4869-46-9
1,3-dimethyl-2,4-dioxo-1,2,3,4-tetrahydro-pyrimidine-5-carbaldehyde
- 1177471-31-6
C13H13N3O4S
| Conditions | Yield |
|---|---|
| With acetic acid for 6h; Reflux; | 94% |
| Conditions | Yield |
|---|---|
| Stage #1: methyl 5-aminothiophene-2-carboxylate; C17H25N5O3SSi With sodium hydride In dimethyl sulfoxide at 20℃; for 0.166667h; Stage #2: With water; ammonium chloride In dimethyl sulfoxide | 85% |
| With sodium hydride In N,N-dimethyl-formamide at 20℃; |
- 14597-58-1
methyl 5-aminothiophene-2-carboxylate
- 372-31-6
ethyl 4,4,4-trifluoroacetoacetate
- 380419-63-6
2-carbomethoxy-4-trifluoromethylthieno[2,3-b]pyridin-6-one
| Conditions | Yield |
|---|---|
| In acetic acid Heating; | 84% |
- 14597-58-1
methyl 5-aminothiophene-2-carboxylate
- 326-91-0
1,1,1-trifluoro-4-(2-thienyl)butane-2,4-dione
| Conditions | Yield |
|---|---|
| In acetic acid Heating; | 78% |
5-Aminothiophene-2-carboxylic acid methyl ester Specification
The 5-Aminothiophene-2-carboxylic acid methyl ester, with cas registry number 14597-58-1, has the systematic name of methyl 5-aminothiophene-2-carboxylate. And its IUPAC name is the same one. Besides this, it is also called 2-thiophenecarboxylic acid, 5-amino-, methyl ester.
Physical properties about this chemical are: (1)ACD/LogP: 0.62; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.62; (4)ACD/LogD (pH 7.4): 0.62; (5)ACD/BCF (pH 5.5): 1.73; (6)ACD/BCF (pH 7.4): 1.73; (7)ACD/KOC (pH 5.5): 51.52; (8)ACD/KOC (pH 7.4): 51.52; (9)#H bond acceptors: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 57.78 Å2; (13)Index of Refraction: 1.598; (14)Molar Refractivity: 40.64 cm3; (15)Molar Volume: 119 cm3; (16)Polarizability: 16.11×10-24cm3; (17)Surface Tension: 52.8 dyne/cm; (18)Enthalpy of Vaporization: 54.52 kJ/mol; (19)Vapour Pressure: 0.000855 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OC)c1sc(N)cc1
(2)InChI: InChI=1/C6H7NO2S/c1-9-6(8)4-2-3-5(7)10-4/h2-3H,7H2,1H3
(3)InChIKey: NNQTUMGJWXJMIR-UHFFFAOYAO
(4)Std. InChI: InChI=1S/C6H7NO2S/c1-9-6(8)4-2-3-5(7)10-4/h2-3H,7H2,1H3
(5)Std. InChIKey: NNQTUMGJWXJMIR-UHFFFAOYSA-N
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