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N-Methyltaurine sodium salt

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Name

N-Methyltaurine sodium salt

EINECS 224-339-0
CAS No. 4316-74-9 Density 1.21 g/cm3
PSA 77.61000 LogP 0.22270
Solubility 410g/L at 20℃ Melting Point N/A
Formula C3H8NNaO3S Boiling Point 493.73℃[at 101 325 Pa]
Molecular Weight 161.157 Flash Point N/A
Transport Information N/A Appearance N/A
Safety 26-36 Risk Codes 36/37/38
Molecular Structure Molecular Structure of 4316-74-9 (N-METHYLTAURINE SODIUM SALT) Hazard Symbols Xi
Synonyms

Ethanesulfonicacid, 2-(methylamino)-, monosodium salt (9CI);Taurine, N-methyl-, monosodiumsalt (8CI);Taurine, N-methyl-, sodium salt (6CI,7CI);2-(Methylamino)ethanesulfonic acid sodium salt;Methyltaurine sodium salt;N-Methyltaurine monosodium salt;N-Methyltaurine sodium salt;Sodium(methylamino)ethanesulfonate;Sodium 2-(methylamino)ethanesulfonate;SodiumN-methyltaurate;Sodium N-methyltaurinate;Sodium N-methyltaurine;Sodiummethyltaurate;Sodium methyltaurine;

Article Data 1

N-Methyltaurine sodium salt Synthetic route

50-00-0

formaldehyd

7347-25-3

sodium taurinate

4316-74-9

2-methylamino-1-ethanesulphonic acid sodium salt

Conditions
ConditionsYield
Stage #1: formaldehyd; sodium taurinate With tetrakis(triphenylphosphine) palladium(0); scandium(III) chloride; cerium(III) chloride; (R,S)-(±)-1-(2-diphenylphosphino-1-naphthyl)isoquinoline In water at 80℃; for 6h; Molecular sieve;
Stage #2: With hydrogen In water under 5250.53 Torr; for 7h; Temperature; Reagent/catalyst;
482.3 g
2767-80-8

tris(hydroxymethyl)phosphine

4316-74-9

2-methylamino-1-ethanesulphonic acid sodium salt

tris(N-methyl-N-sodiumsulfonatoethylaminomethyl)phosphine

Conditions
ConditionsYield
In water at 20℃; for 1h; Condensation;99%
4316-74-9

2-methylamino-1-ethanesulphonic acid sodium salt

107-68-6

N-Methyltaurine

Conditions
ConditionsYield
With acetic acid In methanol at 20 - 30℃; for 1h; Product distribution / selectivity;97%
With propionic acid In methanol at 20 - 30℃; for 1h; Product distribution / selectivity;95%

C32H49BrO3

4316-74-9

2-methylamino-1-ethanesulphonic acid sodium salt

sodium 2-({2-[3-oxolup-20(29)-en-17β-carbonyloxy]ethyl}(methyl)amino)ethanesulfonate

Conditions
ConditionsYield
Stage #1: 2-methylamino-1-ethanesulphonic acid sodium salt With potassium carbonate In N,N-dimethyl-formamide for 0.25h;
Stage #2: C32H49BrO3 In N,N-dimethyl-formamide at 95℃; for 50h;
74%
1187656-58-1

3-bromopropyl betulonate

4316-74-9

2-methylamino-1-ethanesulphonic acid sodium salt

sodium 2-({2-[3-oxolup-20(29)-en-17β-carbonyloxy]propyl}(methyl)amino)ethanesulfonate

Conditions
ConditionsYield
Stage #1: 2-methylamino-1-ethanesulphonic acid sodium salt With potassium carbonate In N,N-dimethyl-formamide for 0.25h;
Stage #2: 3-bromopropyl betulonate In N,N-dimethyl-formamide at 95℃; for 50h;
69%

(S)-4-((1-(6-(2-((4-cyanophenethyl)carbamoyl)pyrrolidin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl)piperidin-4-yl)oxy)but-2-yn-1-yl methanesulfonate

4316-74-9

2-methylamino-1-ethanesulphonic acid sodium salt

(S)-2-((4-((1-(6-(2-((4-cyanophenethyl)carbamoyl)pyrrolidin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl)piperidin-4-yl)oxy)but-2-yn-1-yl)(methyl)amino)ethanesulfonic acid

Conditions
ConditionsYield
In water; acetonitrile at 75℃;43%
4316-74-9

2-methylamino-1-ethanesulphonic acid sodium salt

148258-35-9

1-Benzyl-4-(3-chloro-propoxy)-benzene

452897-33-5

2-{[3-(4-benzyl-phenoxy)-propyl]-methyl-amino}-ethanesulfonic acid

Conditions
ConditionsYield
With triethylamine In N,N-dimethyl-formamide at 40℃; for 60h;37%
1446358-48-0

3-(3-(4-chloro-5-fluoropyrimidin-2-yl)-1-(2-fluorobenzyl)-1H-pyrazol-5-yl)isoxazole

4316-74-9

2-methylamino-1-ethanesulphonic acid sodium salt

C20H18F2N6O4S

Conditions
ConditionsYield
With triethylamine In 1,4-dioxane; water at 65℃; for 24h;33%
3343-24-6

ω-phenyl undecanoic acid

4316-74-9

2-methylamino-1-ethanesulphonic acid sodium salt

N-Methyl-N-(11-phenyl-undecanoyl)-taurin

Conditions
ConditionsYield
(i) SOCl2, (ii) /BRN= 6012642/; Multistep reaction;
20913-07-9

13-phenyl-tridecanoic acid

4316-74-9

2-methylamino-1-ethanesulphonic acid sodium salt

101524-00-9

N-Methyl-N-(13-phenyl-tridecanoyl)-taurin

Conditions
ConditionsYield
(i) SOCl2, (ii) /BRN= 6012642/; Multistep reaction;

N-Methyltaurine sodium salt Specification

The Ethanesulfonic acid,2-(methylamino)-, sodium salt (1:1) with the CAS registry number 4316-74-9 is also known as N-Methyltaurine sodium salt. The IUPAC name is sodium 2-(methylamino)ethanesulfonatets. Its EINECS registry number is 224-339-0. In addition, the molecular formula is C3H8NNaO3S and molecular weight is 161.16. It should be stored in a cool, ventilated and dry place.

Physical properties about Ethanesulfonic acid,2-(methylamino)-, sodium salt (1:1) are: (1)ACD/LogP: -2.23; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -4.73; (4)ACD/LogD (pH 7.4): -4.73; (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: 2; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 65.99 Å2.

Uses of Ethanesulfonic acid,2-(methylamino)-, sodium salt (1:1): it is used as pharmaceutiucal materials and chemical intermediate. And it can be used to produce 2-{[3-(4-Benzyl-phenoxy)-propyl]-methyl-amino}-ethanesulfonic acid. This reaction needs reagent Et3N and solvent dimethylformamide. The reaction time is 60 hours at temperature of 40 °C. The yield is 37 %.

Ethanesulfonic acid,2-(methylamino)-, sodium salt (1:1) can be used to produce 2-{[3-(4-Benzyl-phenoxy)-propyl]-methyl-amino}-ethanesulfonic acid.

When you are using this chemical, please be cautious about it as the following:
This chemical is irritating to eyes, respiratory system and skin. Therefore, you should wear suitable protective clothing. In case of contacting with eyes, you should rinse immediately with plenty of water and seek medical advice. Although this material may have on harm to the environment, if anarchic license, do not put this material into surroundings.

You can still convert the following datas into molecular structure:
(1) SMILES: [Na+].[O-]S(=O)(=O)CCNC
(2) InChI: InChI=1/C3H9NO3S.Na/c1-4-2-3-8(5,6)7;/h4H,2-3H2,1H3,(H,5,6,7);/q;+1/p-1
(3) InChIKey: KKDONKAYVYTWGY-REWHXWOFAJ

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