CAS No.4316-74-9,N-METHYLTAURINE SODIUM SALT Suppliers

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Basic Information

Molecular Structure:
CAS No.:	4316-74-9
Name:	N-METHYLTAURINE SODIUM SALT
Article Data:	1

Formula:	C₃H₈NNaO₃S
Molecular Weight:	161.157
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;
EINECS:	224-339-0
Density:	1.21 g/cm³
Boiling Point:	493.73℃[at 101 325 Pa]
Solubility:	410g/L at 20℃
Hazard Symbols:	Xi
Risk Codes:	36/37/38
Safety:	26-36
PSA:	77.61000
LogP:	0.22270

Synthetic route

: 50-00-0
formaldehyd

: 7347-25-3
sodium taurinate

: 4316-74-9
2-methylamino-1-ethanesulphonic acid sodium salt

Conditions

Conditions	Yield
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

Conditions	Yield
In water at 20℃; for 1h; Condensation;	99%

: 4316-74-9
2-methylamino-1-ethanesulphonic acid sodium salt

: 107-68-6
N-Methyltaurine

Conditions

Conditions	Yield
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

Conditions	Yield
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

Conditions	Yield
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

Conditions	Yield
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

Conditions	Yield
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

Conditions	Yield
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

Conditions	Yield
(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

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

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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