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| CAS No.: | 40567-80-4 |
|---|---|
| Name: | Sodium 3-(N-ethyl-3-methylanilino)propanesulfonate |
| Molecular Structure: | |
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| Formula: | C12H18NNaO3S |
| Molecular Weight: | 279.33 |
| Synonyms: | 1-Propanesulfonicacid, 3-[ethyl(3-methylphenyl)amino]-, sodium salt (9CI);sodium 3-[ethyl(3-methylphenyl)amino]propane-1-sulfonate;1-Propanesulfonic acid, 3-[ethyl(3-methylphenyl)amino]-, sodium salt (1:1);Sodium 3-[ethyl(3-methylphenyl)amino]-1-propanesulfonate;Sodium 3-[ethyl(3-methylphenyl)amino]propane-1-sulfonate;3-(Ethyl[3-methylphenyl]amino)-1-propanesulfonic acid;3-(N-Ethyl-3-methylanilino)propanesulfonic acid sodium salt;3-(N-Ethyl-m-toluidino)propanesulfonic acid sodium salt;N-Ethyl-N-(3-sulfopropyl)-3-methylaniline,sodium;TOPS; |
| EINECS: | 999-999-2 |
| Appearance: | White powder |
| Hazard Symbols: |
 Xi
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| Risk Codes: | 36/37/38 |
| Safety: | 26-37/39 |
| PSA: | 68.82000 |
| LogP: | 2.83740 |
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Specification
The Sodium 3-(N-ethyl-3-methylanilino)propanesulfonate, with the CAS registry number 40567-80-4, has the systematic name of sodium 3-[ethyl(3-methylphenyl)amino]propane-1-sulfonate. It is a kind of white powder, and belongs to the product categories of Pharmaceutical Raw Materials and Buffer. And the molecular formula of the chemical is C12H18NNaO3S.
The characteristics of Sodium 3-(N-ethyl-3-methylanilino)propanesulfonate are as followings: (1)ACD/LogP: 1.54; (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): 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: 6 ; (12) Polar Surface Area: 65.99 Å2.
You should be cautious while dealing with this chemical. It irritates to eyes, respiratory system and skin. Therefore, you had better take the following instructions: Wear suitable gloves and eye/face protection, and if in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: [Na+].[O-]S(=O)(=O)CCCN(c1cc(ccc1)C)CC
(2)InChI: InChI=1/C12H19NO3S.Na/c1-3-13(8-5-9-17(14,15)16)12-7-4-6-11(2)10-12;/h4,6-7,10H,3,5,8-9H2,1-2H3,(H,14,15,16);/q;+1/p-1
(3)InChIKey: NJZLCEFCAHNYIR-REWHXWOFAT