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Cas Database |
| Name |
2,3,3-Trimethyl-5-methoxy-3H-indole |
EINECS | 1312995-182-4 |
| CAS No. | 31241-19-7 | Density | 1.041g/cm3 |
| PSA | 21.59000 | LogP | 2.51440 |
| Solubility | N/A | Melting Point |
N/A |
| Formula | C12H15NO | Boiling Point | 286.711 °C at 760 mmHg |
| Molecular Weight | 189.257 | Flash Point | 105.042 °C |
| Transport Information | N/A | Appearance | N/A |
| Safety | Risk Codes | N/A | |
| Molecular Structure |
|
Hazard Symbols | N/A |
| Synonyms |
2,3,3-Trimethyl-5-methoxyindolenine;5-Methoxy-2,3,3-trimethyl-3H-indole;5-Methoxy-2,3,3-trimethylindolenine; |
Article Data | 48 |
2,3,3-Trimethyl-5-methoxy-3H-indole Synthetic route
- 563-80-4
3-methyl-butan-2-one
- 19501-58-7
4-methoxyphenylhydrazine hydrochloride
- 31241-19-7
5-Methoxy-2,3,3-trimethyl-3H-indole
| Conditions | Yield |
|---|---|
| With acetic acid for 5.5h; Fischer Indole Synthesis; Reflux; | 99% |
| With perchloric acid In ethanol Fischer indolization; Heating; | 95% |
| With acetic acid Fischer Indole Synthesis; Reflux; | 90% |
- 563-80-4
3-methyl-butan-2-one
- 31241-19-7
5-Methoxy-2,3,3-trimethyl-3H-indole
| Conditions | Yield |
|---|---|
| With acetic acid at 110℃; for 2h; | 97% |
- 563-80-4
3-methyl-butan-2-one
- 3471-32-7
4-Methoxyphenylhydrazine
- 31241-19-7
5-Methoxy-2,3,3-trimethyl-3H-indole
| Conditions | Yield |
|---|---|
| With acetic acid for 10h; Reflux; | 95% |
| With acetic acid at 20℃; for 0.333333h; Fischer indole synthesis; | 85% |
| In ethanol Fischer Indole Synthesis; Reflux; | 76% |
- 563-80-4
3-methyl-butan-2-one
- 7664-93-9
sulfuric acid
- 19501-58-7
4-methoxyphenylhydrazine hydrochloride
- 31241-19-7
5-Methoxy-2,3,3-trimethyl-3H-indole
| Conditions | Yield |
|---|---|
| With sodium hydroxide In ethanol; water | 95% |
- 41797-84-6
N-(1,2-dimethyl-propylidene)-N'-(4-methoxy-phenyl)-hydrazine
- 31241-19-7
5-Methoxy-2,3,3-trimethyl-3H-indole
| Conditions | Yield |
|---|---|
| With acetic acid Heating; |
- 19501-58-7
4-methoxyphenylhydrazine hydrochloride
- 31241-19-7
5-Methoxy-2,3,3-trimethyl-3H-indole
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1: CH3COONa 2: acetic acid / Heating View Scheme |
- 104-94-9
4-methoxy-aniline
- 31241-19-7
5-Methoxy-2,3,3-trimethyl-3H-indole
| Conditions | Yield |
|---|---|
| Multi-step reaction with 3 steps 1.1: NaNO2; HCl 1.2: SnCl2; HCl 2.1: CH3COONa 3.1: acetic acid / Heating View Scheme |
- 115-22-0
3-Hydroxy-3-methyl-2-butanone
- 104-94-9
4-methoxy-aniline
- 31241-19-7
5-Methoxy-2,3,3-trimethyl-3H-indole
| Conditions | Yield |
|---|---|
| With sulfuric acid; acetic acid In toluene |
- 31241-19-7
5-Methoxy-2,3,3-trimethyl-3H-indole
| Conditions | Yield |
|---|---|
| Stage #1: 5-Methoxy-2,3,3-trimethyl-3H-indole With hydrogenchloride In water at 20℃; for 0.5h; Inert atmosphere; Stage #2: 3,5-dimethyl-1-((2-(trimethylsilyl)ethoxy)methyl)-1H-pyrazole-4-carbaldehyde In water for 4h; Inert atmosphere; Reflux; | 96% |
- 31241-19-7
5-Methoxy-2,3,3-trimethyl-3H-indole
- 41797-88-0
2,3,3-trimethyl-5-hydroxy-3H-indole
| Conditions | Yield |
|---|---|
| With boron tribromide In dichloromethane at 0 - 20℃; for 18h; | 95% |
| With hydrogen bromide In water at 140℃; for 2h; | 92% |
| With boron tribromide In dichloromethane at 0 - 20℃; for 20.5h; | 91% |
2,3,3-Trimethyl-5-methoxy-3H-indole Specification
The 2,3,3-Trimethyl-5-methoxy-3H-indole, with CAS registry number 31241-19-7, has the systematic name of 5-methoxy-2,3,3-trimethyl-3H-indole. Besides this, it is also called 3H-indole, 5-methoxy-2,3,3-trimethyl-. And the chemical formula of this chemical is C12H15NO. Its molecular weight is 189.25.
Physical properties of 2,3,3-Trimethyl-5-methoxy-3H-indole: (1)ACD/LogP: 2.18; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1; (4)ACD/LogD (pH 7.4): 2; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 10; (7)ACD/KOC (pH 5.5): 16; (8)ACD/KOC (pH 7.4): 170; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 21.59 Å2; (13)Index of Refraction: 1.539; (14)Molar Refractivity: 56.983 cm3; (15)Molar Volume: 181.796 cm3; (16)Polarizability: 22.59×10-24cm3; (17)Surface Tension: 31.831 dyne/cm; (18)Enthalpy of Vaporization: 50.474 kJ/mol; (19)Vapour Pressure: 0.004 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: COc1cc2c(cc1)\N=C(\C)C2(C)C
(2)InChI: InChI=1/C12H15NO/c1-8-12(2,3)10-7-9(14-4)5-6-11(10)13-8/h5-7H,1-4H3
(3)InChIKey: UOGHZHPESMATDD-UHFFFAOYAM
(4)Std. InChI: InChI=1S/C12H15NO/c1-8-12(2,3)10-7-9(14-4)5-6-11(10)13-8/h5-7H,1-4H3
(5)Std. InChIKey: UOGHZHPESMATDD-UHFFFAOYSA-N
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