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27260-19-1

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Basic Information
CAS No.: 27260-19-1
Name: N-Desethyl MetoclopraMide
Article Data: 3
Molecular Structure:
Molecular Structure of 27260-19-1 (N-Desethyl MetoclopraMide)
Formula: C12H18 Cl N3 O2
Molecular Weight: 271.747
Synonyms: o-Anisamide,4-amino-5-chloro-N-[2-(ethylamino)ethyl]- (8CI);4-Amino-5-chloro-N-(2-ethylaminoethyl)-2-methoxybenzamide;4-Amino-5-chloro-N-[2-(ethylamino)ethyl]-o-anisamide;N-(Ethylaminoethyl)-2-methoxy-4-amino-5-chlorobenzamide
Density: 1.2g/cm3
Melting Point: 142-143 °C
Boiling Point: 414.5°C at 760 mmHg
Flash Point: 204.5°C
Safety: Poison by intravenous and intraperitoneal routes. When heated to decomposition it emits toxic fumes of Cl− and NOx.
PSA: 79.87000
LogP: 2.81700
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Chemistry

Product Name: Desethylmetoclopramide (CAS NO.27260-19-1)


Molecular Formula: C12H18ClN3O2
Molecular Weight: 271.78g/mol
Mol File: 27260-19-1.mol
Boiling point: 414.5 °C at 760 mmHg
Flash Point: 204.5 °C
Density: 1.2 g/cm3
Surface Tension: 44.9 dyne/cm
Enthalpy of Vaporization: 66.75 kJ/mol
Vapour Pressure: 4.41E-07 mmHg at 25°C
XLogP3-AA: 1.8
H-Bond Donor: 3
H-Bond Acceptor: 4
Structure Descriptors of Desethylmetoclopramide (CAS NO.27260-19-1):
  IUPAC Name: 4-Amino-5-chloro-N-[2-(ethylamino)ethyl]-2-methoxybenzamide
  Canonical SMILES: CCNCCNC(=O)C1=CC(=C(C=C1OC)N)Cl
  InChI: InChI=1S/C12H18ClN3O2/c1-3-15-4-5-16-12(17)8-6-9(13)10(14)7-11(8)18-2/h6-7,15H,3-5,14H2,1-2H3,(H,16,17) 
  InChIKey: RTQMQUZXBADBGJ-UHFFFAOYSA-N

Toxicity Data With Reference

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 245mg/kg (245mg/kg)   Bollettino Chimico Farmaceutico. Vol. 115, Pg. 649, 1976.
mouse LD50 intravenous 41mg/kg (41mg/kg)   Bollettino Chimico Farmaceutico. Vol. 115, Pg. 649, 1976.
rat LD50 intraperitoneal 242mg/kg (242mg/kg)   Bollettino Chimico Farmaceutico. Vol. 115, Pg. 649, 1976.
rat LD50 intravenous 120mg/kg (120mg/kg)   Bollettino Chimico Farmaceutico. Vol. 115, Pg. 649, 1976.

Safety Profile

Poison by intravenous and intraperitoneal routes. When heated to decomposition it emits toxic fumes of Cl− and NOx.

Specification

 Desethylmetoclopramide , its CAS NO. is 27260-19-1, the synonyms are 4-Amino-5-chloro-N-(2-(ethylamino)ethyl)-o-anisamide ; 4-Amino-5-chloro-N-(2-ethylaminoethyl)-2-methoxybenzamide ; BRN 2850460 ; Benzamide, 4-amino-5-chloro-N-(2-(ethylamino)ethyl)-2-methoxy- ; DEM ; Deetilato metoclopramide  ; Deetilmetoclopramide ; o-Anisamide, 4-amino-5-chloro-N-(2-(ethylamino)ethyl)- .