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1-Methyl-3-pyrrolidinol

1-Methyl-3-pyrrolidinol structure

CAS No:
13220-33-2
Formula:
C5H11NO
Chemical Name:
1-Methyl-3-pyrrolidinol
Synonyms:
3-Pyrrolidinol,1-methyl-;1-Methyl-3-pyrrolidinol;N-Methyl-3-pyrrolidinol;3-Hydroxy-1-methylpyrrolidine;1-Methyl-3-hydroxypyrrolidine;3-Hydroxy-N-methylpyrrolidine;N-Methyl-3-hydroxypyrrolidine;NSC 89279;99445-21-3
Categories:
Pharmaceutical Intermediates > Gastrointestinal Agents

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1-Methyl-3-pyrrolidinol Basic Attributes

Molecular Weight：

101.15

Exact Mass：

101.15

EC Number：

236-189-3

NSC Number：

89279

HScode：

2933990090

Characteristics

PSA：

23.5

XLogP3：

-0.2

Appearance：

Colorless or light yellow liquid

Density：

1.0±0.1 g/cm3

Boiling Point：

77 °C @ Press: 16 Torr

Flash Point：

70.6±0.0 °C

Refractive Index：

1.497

Storage Conditions：

Keep away from heat, sparks, and flame. Keep away from sources of ignition. Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances.

Vapor Pressure：

0.132mmHg at 25°C

Safety Information

Transport codes：

NONH for all modes of transport

wgk germany：

hazard class code：

R36/37/38

safety instructions：

S26-S36/37/39

Marks：

Xi:Irritant;

Stability/Shelf Life：

Stable at room temperature in closed containers under normal storage and handling conditions.

Precautionary statement(s)：

P261-P305 + P351 + P338

Hazard Statements：

H315-H319-H335

GHS Classification：

|Warning|H315 (96.15%): Causes skin irritation [Warning Skin corrosion/irritation]|P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501|Aggregated GHS information provided by 53 companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

1-Methyl-3-pyrrolidinol Use and Manufacturing

This embodiment is 3-hydroxy-1-methyl tetrahydropyrrole preparation method, the specific steps are as follows: A 500 mL four-necked flask was charged with 250 g of a 40 wtpercent aqueous solution of monomethylamine and cooled to 10 ° C in an ice-water bath. Then, while stirring, 102 g of 1, 4-dichloro-2-butanol was added dropwise and the temperature was controlled at 15 ° C The following, about 15min drip finished; Then pour the system into 500mLAutoclave, sealed, evacuated to a pressure of 1.0 ± 0.1MPa, while heated to 120 ± 2 , the reaction was stirred for about 10h, GC control of raw materials disappear. After the reaction was over, cooled to room temperature, the material was discharged, batchwise add 110g of sodium hydroxide, release a large amount of methylamine gas, control the temperature below 50 , precipitated a lot of white solid, stirred for 1h; filtration, the filtrate layered, the upper organic phase Ethanol 100mLAnd anhydrous magnesium sulfate 18g, stirring 2 ~ 3h; and then filtered, the filtrate was concentrated in vacuo to give a yellow transparent oily liquid, and then vacuum distillation to give 46.7g of colorless and transparent 3-hydroxy-1-methyl tetrahydropyrrole , Yield 64.8percent, purity 99.3percent (HPLC).To 629 mg (2.4 mmol) of PPh3 in 13 mL of dry THF at -20°C was added 378 muL (2.4 mmol) of DEAD dropwise. The solution was allowed to stir 10 min. at -20°C. After 10 min, a solution containing 220 muL (2.0 mmol) of EXAMPLE 7 3-(1-Methyl-3-pyrrolidinyloxy)-pyridine To 629 mg (2.4 mmol) of PPh3 in 13 mL of dry THF at -20° C. was added 378 muL (2.4 mmol) of DEAD dropwise. The solution was allowed to stir 10 min. at -20° C. After 10 min, a solution containing 220 muL (2.0 mmol) of General procedure: Compound 4.31 4-({7-Amino-5-m0thyl-[1 , 2, 5]oxadiazolo[3, 4-b]pyridin-6-yl}methyl)-2- fluorobenzonitrile (25.00 mg; 0.088 mmol), 2, 2, 2-Trifluoro-ethanol (0.500 mL; 6.945 mmol) and cesium carbonate (71.89 mg; 0.221 mmol) are dissolved in 1 mL of tetrahydrofuran. The mixture is stirred at 100C for 30 minutes. The mixture is purified by reverse phase chromatography-HPLC (modifier: ammonium hydroxide). Yield: 20 mg (62 % of theory)Mass spectrometry (ESI+): m/z = 364 [M+H]+HPLC (Method 1 ): Retention time = 0.959 min.

Computed Properties

Molecular Weight:101.15
XLogP3:-0.2
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:2
Exact Mass:101.084063974
Monoisotopic Mass:101.084063974
Topological Polar Surface Area:23.5
Heavy Atom Count:7
Complexity:65.1
Undefined Atom Stereocenter Count:1
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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