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2001-91-4

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Basic Information
CAS No.: 2001-91-4
Name: (1-ethylpyrrolidin-2-yl)methyl cyclopentyl(hydroxy)phenylacetate hydrochloride (1:1)
Molecular Structure:
Molecular Structure of 2001-91-4 ((1-ethylpyrrolidin-2-yl)methyl cyclopentyl(hydroxy)phenylacetate hydrochloride (1:1))
Formula: C20H29NO3•ClH
Molecular Weight: 367.96
Density: g/cm3
Boiling Point: 458.8°Cat760mmHg
Flash Point: 231.3°C
Safety: A deadly poison by intramuscular route. When heated to decomposition it emits toxic fumes of NOx and HCl. See also ESTERS.
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Chemistry

Product Name: Benzeneacetic acid, alpha-cyclopentyl-alpha-hydroxy-, (1-ethyl-2-pyrrolidinyl)methyl ester, hydrochloride 
CAS Registry Number: 2001-91-4 
Synonyms: (1-Ethyl-2-pyrrolidinyl)methyl alpha-cyclopentyl-alpha-hydroxybenzeneacetate hydrochloride 
IUPAC Name: (1-ethylpyrrolidin-2-yl)methyl 2-cyclopentyl-2-hydroxy-2-phenylacetate hydrochloride 
Molecular Weight: 367.9101 [g/mol]
Molecular Formula: C20H30ClNO3
H-Bond Donor: 2
H-Bond Acceptor: 4 
Flash Point: 231.3 °C
Enthalpy of Vaporization: 75.78 kJ/mol
Boiling Point: 458.8 °C at 760 mmHg
Vapour Pressure: 3.27E-09 mmHg at 25°C
Following is the molecular structure of Benzeneacetic acid, alpha-cyclopentyl-alpha-hydroxy-, (1-ethyl-2-pyrrolidinyl)methyl ester, hydrochloride (CAS NO.2001-91-4) is:

Toxicity Data With Reference

1.    

ims-rat LD50:614 µg/kg

     BJPCBM    British Journal of Pharmacology. 39 (1970),822.
2.    

ims-mus LD50:896 µg/kg

     BJPCBM    British Journal of Pharmacology. 39 (1970),822.
3.    

ims-gpg LD50:175 µg/kg

     BJPCBM    British Journal of Pharmacology. 39 (1970),822.

Safety Profile

A deadly poison by intramuscular route. When heated to decomposition it emits toxic fumes of NOx and HCl. See also ESTERS.

Specification

Descriptors computed from structure, you can know some information about Benzeneacetic acid, alpha-cyclopentyl-alpha-hydroxy-, (1-ethyl-2-pyrrolidinyl)methyl ester, hydrochloride (CAS NO.2001-91-4) :
Canonical SMILES: CCN1CCCC1COC(=O)C(C2CCCC2)(C3=CC=CC=C3)O.Cl
InChI: InChI=1S/C20H29NO3.ClH/c1-2-21-14-8-13-18(21)15-24-19(22)20(23,17-11-6-7-12-17)16-9-4-3-5-10-16;/h3-5,9-10,17-18,23H,2,6-8,11-15H2,1H3;1H
InChIKey: ZYHGAQAAQHWBGF-UHFFFAOYSA-N