CAS No.132557-72-3,5-Sulfo-2,3,3-trimethyl indolenine sodium salt Suppliers

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Basic Information

Molecular Structure:
CAS No.:	132557-72-3
Name:	5-Sulfo-2,3,3-trimethyl indolenine sodium salt
Article Data:	45

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

Synthetic route

: 563-80-4
3-methyl-butan-2-one

: 98-71-5
4-hydrazino-benzenesulfonic acid

: 132557-72-3
2,3,3-trimethylindole-5-sulfonic acid

Conditions

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%

: potassium 2,3,3-trimethylindole-5-sulfonate

: 132557-72-3
2,3,3-trimethylindole-5-sulfonic acid

Conditions

Conditions	Yield
With Dowex, strongly acidic hydrogen ion exchange resin In water

: 4-hydrazinobenzenesulfonic acid hydrochloride

: 563-80-4
3-methyl-butan-2-one

: 132557-72-3
2,3,3-trimethylindole-5-sulfonic acid

Conditions

Conditions	Yield
With acetic acid Reflux;

: 132557-72-3
2,3,3-trimethylindole-5-sulfonic acid

: potassium 2,3,3-trimethylindole-5-sulfonate

Conditions

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%

: 864131-95-3
N,N'-diphenylformamidine

: 132557-72-3
2,3,3-trimethylindole-5-sulfonic acid

: C18H18N2O3S

Conditions

Conditions	Yield
With sulfuric acid; acetic acid In diethylene glycol dimethyl ether at 140℃; for 2h;	95%

: 1120-71-4
1,3-propanesultone

: 132557-72-3
2,3,3-trimethylindole-5-sulfonic acid

: sodium 1-(3-sulfonatopropyl)-2,3,3-trimethyl-3H-indolium-5-sulfonate

Conditions

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;

: 3779-42-8
3-bromo-N,N,N-trimethyl-1-propanaminium bromide

: 132557-72-3
2,3,3-trimethylindole-5-sulfonic acid

: 2,3,3-trimethyl-1-[3-(trimethylammonio)propyl]-3H-indolium-5-sulfonic acid dibromide

Conditions

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;

: 132557-72-3
2,3,3-trimethylindole-5-sulfonic acid

: 174703-04-9
1-methyl-2,3,3-trimethyl-3H-indolium-5-sulfonate

Conditions

Conditions	Yield
In acetone; methyl iodide	90%
In acetone; methyl iodide	90%

: 74-88-4
methyl iodide

: 132557-72-3
2,3,3-trimethylindole-5-sulfonic acid

: 1,2,3,3-tetramethylindolinium-5-sulfonate potassium iodide salt

Conditions

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%

: 75-03-6
ethyl iodide

: 132557-72-3
2,3,3-trimethylindole-5-sulfonic acid

: 5-sulfo-1-ethyl-2,3,3-trimethyl-3H-indol-1-ium iodide

Conditions

Conditions	Yield
In acetonitrile for 12h; Reflux;	68%

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Specification

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