Methyl 1-pyrrolidineacetate supplier

Name
METHYL1-PYRROLIDINEACETATE
EINECS
CAS No. 22041-18-5
Article Data8
CAS DataBase
Density 1.042g/cm³
Solubility
Melting Point
Formula C₇H₁₃NO₂
Boiling Point 182.5 °C at 760 mmHg
Molecular Weight 143.186
Flash Point 74.8 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms Methyl1-pyrrolidineacetate;Methyl 1-pyrrolidinylacetate;Pyrrolidin-1-ylacetic acidmethyl ester;
PSA 43.37000
LogP -0.84150

Methyl 1-pyrrolidineacetate Specification

The Methyl 1-pyrrolidineacetate with the cas number 22041-18-5 is also called 1-pyrrolidineacetic acid, methyl ester. The IUPAC name is methyl 2-pyrrolidin-1-ylacetate. Its molecular formula is C₇H₁₃NO₂.

The properties of the chemical are: (1)ACD/LogP: 0.86; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.78; (4)ACD/LogD (pH 7.4): -0.11; (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): 7.44; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 29.54 Å²; (13)Index of Refraction: 1.461; (14)Molar Refractivity: 37.74 cm³; (15)Molar Volume: 137.3 cm³; (16)Polarizability: 14.96×10^-24cm³; (17)Surface Tension: 34.3 dyne/cm; (18)Enthalpy of Vaporization: 41.87 kJ/mol; (19)Vapour Pressure: 0.809 mmHg at 25°C.

Preparation: This chemical can be prepared by the reaction of pyrrolidine and bromoacetic acid methyl ester. This reaction needs solvent toluene. The reaction time is 30 min. The yield is 38%.

Uses: This chemical can prepare decafluorobutane, difluoro-(2,2,3,3,4,4,5,5-octafluoro-pyrrolidin-1-yl)-acetyl fluoride and 2,2,3,3,4,4,5,5-octafluoro-1-trifluoromethyl-pyrrolidine. This reaction needs reagent anhydrous HF at 154 Ahr. It is electrochemical fluorination. The yield is 21%.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OC)CN1CCCC1
(2)InChI: InChI=1/C7H13NO2/c1-10-7(9)6-8-4-2-3-5-8/h2-6H2,1H3
(3)InChIKey: BMWOSLXYXGTLAR-UHFFFAOYAW

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LD50	intravenous	35mg/kg (35mg/kg)		British Journal of Pharmacology. Vol. 34, Pg. 345, 1968.

Product Name

METHYL1-PYRROLIDINEACETATE

Methyl 1-pyrrolidineacetate Specification

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