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CAS No.: | 132557-72-3 |
---|---|
Name: | 5-Sulfo-2,3,3-trimethyl indolenine sodium salt |
Article Data: | 45 |
Molecular Structure: | |
Formula: | C11H13NO3S |
Molecular Weight: | 239.295 |
Synonyms: | 2,3,3-Trimethylindole-5-sulfonic acid; |
Density: | 1.34 g/cm3 |
Melting Point: | 290-295℃ |
PSA: | 77.94000 |
LogP: | 2.49070 |
3-methyl-butan-2-one
4-hydrazino-benzenesulfonic acid
2,3,3-trimethylindole-5-sulfonic acid
Conditions | Yield |
---|---|
With acetic acid for 3h; Concentration; Fischer Indole Synthesis; Reflux; | 97% |
With acetic acid for 14h; Reflux; | 94% |
With acetic acid at 120℃; Fischer Indole Synthesis; | 94% |
2,3,3-trimethylindole-5-sulfonic acid
Conditions | Yield |
---|---|
With Dowex, strongly acidic hydrogen ion exchange resin In water |
3-methyl-butan-2-one
2,3,3-trimethylindole-5-sulfonic acid
Conditions | Yield |
---|---|
With acetic acid Reflux; |
2,3,3-trimethylindole-5-sulfonic acid
Conditions | Yield |
---|---|
With potassium hydroxide In methanol; isopropyl alcohol | 100% |
With potassium hydroxide In methanol; isopropyl alcohol for 0.25h; Concentration; Reflux; | 98% |
With potassium hydroxide In methanol; isopropyl alcohol Reflux; | 95% |
Conditions | Yield |
---|---|
With sulfuric acid; acetic acid In diethylene glycol dimethyl ether at 140℃; for 2h; | 95% |
1,3-propanesultone
2,3,3-trimethylindole-5-sulfonic acid
Conditions | Yield |
---|---|
In toluene for 20h; Heating; | 91% |
Stage #1: 2,3,3-trimethylindole-5-sulfonic acid With sodium acetate In methanol at 20℃; for 0.0833333h; Stage #2: 1,3-propanesultone In acetonitrile for 0.25h; |
3-bromo-N,N,N-trimethyl-1-propanaminium bromide
2,3,3-trimethylindole-5-sulfonic acid
Conditions | Yield |
---|---|
In toluene for 72h; Inert atmosphere; Reflux; | 91% |
In toluene at 130℃; for 72h; Inert atmosphere; | 81% |
In acetonitrile for 72h; Reflux; | |
In toluene Inert atmosphere; Reflux; |
2,3,3-trimethylindole-5-sulfonic acid
1-methyl-2,3,3-trimethyl-3H-indolium-5-sulfonate
Conditions | Yield |
---|---|
In acetone; methyl iodide | 90% |
In acetone; methyl iodide | 90% |
methyl iodide
2,3,3-trimethylindole-5-sulfonic acid
Conditions | Yield |
---|---|
Stage #1: 2,3,3-trimethylindole-5-sulfonic acid With potassium hydroxide In methanol; isopropyl alcohol Stage #2: methyl iodide In propan-1-ol for 20h; Reflux; | 73% |
ethyl iodide
2,3,3-trimethylindole-5-sulfonic acid
Conditions | Yield |
---|---|
In acetonitrile for 12h; Reflux; | 68% |
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The 3H-Indole-5-sulfonicacid, 2,3,3-trimethyl-, with the CAS registry number 132557-72-3, is also known as 2,3,3-Trimethyl-3H-indole-5-sulfonic acid. It belongs to the product category of Piperazine Derivates. This chemical's molecular formula is C11H13NO3S and molecular weight is 239.06. What's more, both its IUPAC name and systematic name are the same which is called 2,3,3-Trimethylindole-5-sulfonic acid.
Physical properties about 3H-Indole-5-sulfonicacid, 2,3,3-trimethyl- are: (1)ACD/LogP: 0.02; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -2.65; (4)ACD/LogD (pH 7.4): -3.4; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 64.11 Å2; (13)Index of Refraction: 1.611; (14)Molar Refractivity: 61.77 cm3; (15)Molar Volume: 177.7 cm3; (16)Surface Tension: 48.2 dyne/cm; (17)Density: 1.34 g/cm3.
You can still convert the following datas into molecular structure:
(1) SMILES: O=S(=O)(O)c2cc1c(\N=C(/C1(C)C)C)cc2
(2) InChI: InChI=1S/C11H13NO3S/c1-7-11(2,3)9-6-8(16(13,14)15)4-5-10(9)12-7/h4-6H,1-3H3,(H,13,14,15)
(3) InChIKey: HUFDYAIAEFHOKI-UHFFFAOYSA-N