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81994-68-5

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Basic Information
CAS No.: 81994-68-5
Name: 4-Butylamino-N-(2-(diethylamino)ethyl)phthalimide hydrochloride
Molecular Structure:
Molecular Structure of 81994-68-5 (4-Butylamino-N-(2-(diethylamino)ethyl)phthalimide hydrochloride)
Formula: C18H27N3O2•ClH
Molecular Weight: 353.892
Boiling Point: 464.6°C at 760 mmHg
Flash Point: 234.8°C
Safety: Poison by ingestion, subcutaneous, intravenous, and intraperitoneal routes. When heated to decomposition it emits toxic fumes of HCl and NOx.
PSA: 52.65000
LogP: 3.64930
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Chemistry

Product Name: 4-Butylamino-N-(2-(diethylamino)ethyl)phthalimide hydrochloride (CAS NO.81994-68-5)


Molecular Formula: C18H28ClN3O2
Molecular Weight: 353.8868g/mol
Mol File: 81994-68-5.mol
Boiling point: 464.6 °C at 760 mmHg
Flash Point: 234.8 °C
Enthalpy of Vaporization: 72.61 kJ/mol
Vapour Pressure: 8.24E-09 mmHg at 25°C
H-Bond Donor: 2
H-Bond Acceptor: 4
Structure Descriptors of 4-Butylamino-N-(2-(diethylamino)ethyl)phthalimide hydrochloride (CAS NO.81994-68-5):
  IUPAC Name: 5-(Butylamino)-2-(2-diethylaminoethyl)isoindole-1,3-dione hydrochloride
  Canonical SMILES: CCCCNC1=CC2=C(C=C1)C(=O)N(C2=O)CCN(CC)CC.Cl
  InChI: InChI=1S/C18H27N3O2.ClH/c1-4-7-10-19-14-8-9-15-16(13-14)18(23)21(17(15)22)12-11-20(5-2)6-3;/h8-9,13,19H,4-7,10-12H2,1-3H3;1H 
  InChIKey: GISGYIAQWKUMHL-UHFFFAOYSA-N

Toxicity Data With Reference

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 71mg/kg (71mg/kg)   European Journal of Medicinal Chemistry--Chimie Therapeutique. Vol. 16, Pg. 59, 1981.
mouse LD50 intravenous 3700ug/kg (3.7mg/kg)   European Journal of Medicinal Chemistry--Chimie Therapeutique. Vol. 16, Pg. 59, 1981.
mouse LD50 oral 312mg/kg (312mg/kg)   European Journal of Medicinal Chemistry--Chimie Therapeutique. Vol. 16, Pg. 59, 1981.
mouse LD50 subcutaneous 67mg/kg (67mg/kg)   European Journal of Medicinal Chemistry--Chimie Therapeutique. Vol. 16, Pg. 59, 1981.
rat LD50 intraperitoneal 66mg/kg (66mg/kg)   European Journal of Medicinal Chemistry--Chimie Therapeutique. Vol. 16, Pg. 59, 1981.
rat LD50 intravenous 6200ug/kg (6.2mg/kg)   European Journal of Medicinal Chemistry--Chimie Therapeutique. Vol. 16, Pg. 59, 1981.
rat LD50 oral 580mg/kg (580mg/kg)   European Journal of Medicinal Chemistry--Chimie Therapeutique. Vol. 16, Pg. 59, 1981.
rat LD50 subcutaneous 130mg/kg (130mg/kg)   European Journal of Medicinal Chemistry--Chimie Therapeutique. Vol. 16, Pg. 59, 1981.

Safety Profile

Poison by ingestion, subcutaneous, intravenous, and intraperitoneal routes. When heated to decomposition it emits toxic fumes of HCl and NOx.

Specification

 4-Butylamino-N-(2-(diethylamino)ethyl)phthalimide hydrochloride , its CAS NO. is 81994-68-5, the synonyms are 5-Butylamino-2-(2-diethylaminoethyl)-1H-isoindole-1,3(2H)-dione hydrochloride ; Phthalimide, 4-butylamino-N-(2-(diethylamino)ethyl)-, hydrochloride  .