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| CAS No.: | 51-60-5 |
|---|---|
| Name: | 3-[[(Dimethylamino)carbonyl]oxy]-N,N,N-trimethylbenzenaminium methyl sulfate |
| Article Data: | 8 |
| Molecular Structure: | |
|
|
|
| Formula: | C13H22N2O6S |
| Molecular Weight: | 334.393 |
| Synonyms: | Prostigmin methyl sulfate;Benzenaminium,3-[[(dimethylamino)carbonyl]- oxy]-N,N,N-trimethyl-,methyl sulfate;AR-32;Normastigmin;Polstigmine;Stigmanol methyl sulfate;(3-Hydroxyphenyl)trimethylammonium methyl sulfate dimethylcarbamic ester;[3-(Dimethylcarbamoyl)oxyphenyl]trimethylammonium methyl sulfate;Synthostigmine methyl sulfate;[3-(dimethylcarbamoyloxy)phenyl]-trimethyl-azanium; sulfonatooxymethane;Vagostigmin;Philostigmin methyl sulfate;[3-(dimethylcarbamoyloxy)phenyl]-trimethyl-azanium; sulfooxymethane;Dimethylcarbamic ester of 3-oxyphenyltrimethylammonium methylsulfato;Leostigmine methyl sulfate;Synstigmine;Proserine methyl sulfate;Proserine;Neostigmine monomethyl sulfate;[3-(Dimethylcarbamoxy)phenyl]trimethylammonium methyl sulfate;Neostigmine methosulfate;Syntostigmin (injection);SB-23;Prostigmine methyl sulfate;Kirkstigmine;Proserin;Ammonium, [3-(dimethylcarbamoyloxy)phenyl]trimethyl-, methyl sulfate;Prostigmin (TN);neostigmine metilsulfate; |
| EINECS: | 200-109-5 |
| Melting Point: | 175-177 °C(lit.) |
| Boiling Point: | 457oC |
| Solubility: | 1g/10mL in water |
| Appearance: | Crystalline solid |
| Hazard Symbols: |
 T+
|
| Risk Codes: | 28-36/37/38-42/43-26/27/28 |
| Safety: | 36-45-36/37/39-28A |
| Transport Information: | UN 2811 6.1/PG 2 |
| PSA: | 104.35000 |
| LogP: | 2.11750 |
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| Conditions | Yield |
|---|---|
| In acetone at 20℃; four neck round bottom flask; | 85% |
| In tetrahydrofuran at 20℃; for 8h; | 70% |
| With acetone | |
| With acetone |
- 19962-04-0
Dimethylcarbaminsaeure-3-aminophenylester
- 77-78-1
dimethyl sulfate
- 51-60-5
neostigmine methyl sulfate
| Conditions | Yield |
|---|---|
| With calcium carbonate In acetone at 25 - 30℃; Reagent/catalyst; | 84.6% |
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 2: acetone View Scheme |
- 77-78-1
dimethyl sulfate
- 99-07-0
3-Dimethylaminophenol
- 79-44-7
N,N-Dimethylcarbamoyl chloride
- 51-60-5
neostigmine methyl sulfate
| Conditions | Yield |
|---|---|
| Stage #1: 3-Dimethylaminophenol With 18-crown-6 ether; potassium tert-butylate In tetrahydrofuran; N,N-dimethyl-formamide at 40℃; for 0.0583333h; Stage #2: N,N-Dimethylcarbamoyl chloride In tetrahydrofuran; N,N-dimethyl-formamide at 40℃; for 0.00833333h; Stage #3: dimethyl sulfate Further stages; |
- 51-60-5
neostigmine methyl sulfate
- 73183-34-3
bis(pinacol)diborane
| Conditions | Yield |
|---|---|
| Stage #1: neostigmine methyl sulfate; bis(pinacol)diborane With 10H-phenothiazine; caesium carbonate In acetonitrile for 18h; Irradiation; Sealed tube; Inert atmosphere; Stage #2: With hydrogenchloride; dihydroxy-methyl-borane In acetone Stage #3: With D-Fructose; sodium carbonate In water | 74% |
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Chemistry
Molecular Structure of Neostigmine methyl sulfate (CAS NO.51-60-5):
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IUPAC Name: [3-(dimethylcarbamoyloxy)phenyl]-trimethylazanium; methyl sulfate
Empirical Formula: C13H22N2O6S
Molecular Weight: 334.3886
ACD/LogP: -3.03
of Rule of 5 Violations: 0
ACD/LogD (pH 5.5): -3.03
ACD/LogD (pH 7.4): -3.03
ACD/BCF (pH 5.5): 1
ACD/BCF (pH 7.4): 1
ACD/KOC (pH 5.5): 1
ACD/KOC (pH 7.4): 1
H bond acceptors: 4
H bond donors: 0
Freely Rotating Bonds: 3
Polar Surface Area: 29.54Å2
EINECS: 200-109-5
Melting point: 175-177 °C(lit.)
Storage temp: ?20°C
Solubility: H2O:1g/mL
Water Solubility: 1g/10mL
Merck: 6464
InChI
InChI=1/C12H19N2O2.CH4O4S/c1-13(2)12(15)16-11-8-6-7-10(9-11)14(3,4)5;1-5-6(2,3)4/h6-9H,1-5H3;1H3,(H,2,3,4)/q+1;/p-1
Smiles
c1(cc(ccc1)[N+](C)(C)C)OC(N(C)C)=O.S(OC)(=O)(=O)[O-]
Product Categories: Alkaloids;Ammonium Polyhalides, etc. (Quaternary); Quaternary Ammonium Compounds; Intermediates & Fine Chemicals; Pharmaceuticals
Toxicity Data With Reference
| 1. | scu-rat LD50:334 µg/kg | TXAPA9 Toxicology and Applied Pharmacology. 25 (1973),569. | ||
| 2. | orl-mus LD50:7500 µg/kg | JPETAB Journal of Pharmacology and Experimental Therapeutics. 99 (1950),16. | ||
| 3. | ipr-mus LD50:230 µg/kg | ATXKA8 Archiv fuer Toxikologie. 29 (1972),39. | ||
| 4. | scu-mus LD50:420 µg/kg | JPETAB Journal of Pharmacology and Experimental Therapeutics. 99 (1950),16. | ||
| 5. | ivn-mus LD50:160 µg/kg | JPETAB Journal of Pharmacology and Experimental Therapeutics. 99 (1950),16. | ||
| 6. | scu-dog LD50:50 µg/kg | NTIS** National Technical Information Service. (Springfield, VA 22161) (Formerly U.S. Clearinghouse for Scientific and Technical Information) PB158-508 . | ||
| 7. | scu-cat LDLo:50 µg/kg | NTIS** National Technical Information Service. (Springfield, VA 22161) (Formerly U.S. Clearinghouse for Scientific and Technical Information) PB158-508 . | ||
| 8. | ims-rbt LD50:310 µg/kg | AIPTAK Archives Internationales de Pharmacodynamie et de Therapie. 81 (1950),276. |
Safety Profile
A deadly poison by ingestion, intravenous, subcutaneous, intraperitoneal, and intramuscular routes. Experimental reproductive effects. When heated to decomposition it emits very toxic fumes of SOx, NH3, and NOx. See also Carbamates.
Hazard Codes: 
T+
Risk Statements: 28-36/37/38-42/43-26/27/28
R36/37/38:Irritating to eyes, respiratory system and skin ;
R42/43:May cause sensitization by inhalation and skin contact ;
R26/27/28:Very Toxic by inhalation, in contact with skin and if swallowed ;
Safety Statements: 36-45-36/37/39-28
S45:In case of accident or if you feel unwell, seek medical advice immediately (show label where possible) ;
S36/37/39: Wear suitable protective clothing, gloves and eye/face protection ;
S28:After contact with skin, wash immediately with plenty of ... (to be specified by the manufacturer);
RIDADR: UN 2811 6.1/PG 2
WGK Germany: 3
RTECS: CY1225000
HazardClass: 6.1(a)
PackingGroup: II
Specification
Neostigmine methyl sulfate , with CAS number of 51-60-5, can be called (3-(Dimethylcarbamoxy)phenyl)trimethylammonium methyl sulfate ; (m-Hydroxyphenyl)trimethylammonium methyl sulfate dimethylcarbamate ; (3-Hydroxyphenyl)trimethylammonium methyl sulfate dimethylcarbamic ester ; 3-(Dimethylcarbamoxy)phenyl trimethylammonium methyl sulfate ; Carbamic acid, dimethyl-, ester with (m-hydroxyphenyl)trimethylammonium methyl sulfate . Neostigmine methyl sulfate (CAS NO.51-60-5) is stable under normal temperatures and pressures.Incompatibilities with other materials strong oxidizing agents.