Product Name

  • Name

    1,3-dimethyl-7-[2-(propan-2-ylamino)propyl]-3,7-dihydro-1H-purine-2,6-dione hydrochloride (1:1)

  • EINECS
  • CAS No. 27524-97-6
  • Density
  • Solubility
  • Melting Point
  • Formula C13H21 N5 O2 . Cl H
  • Boiling Point 470.1°C at 760 mmHg
  • Molecular Weight 315.85
  • Flash Point 238.1°C
  • Transport Information
  • Appearance
  • Safety Poison by subcutaneous, intravenous, and intraperitoneal routes. Moderately toxic by ingestion. When heated to decomposition it emits toxic fumes of NOx and HCl.
  • Risk Codes
  • Molecular Structure Molecular Structure of 27524-97-6 (1,3-dimethyl-7-[2-(propan-2-ylamino)propyl]-3,7-dihydro-1H-purine-2,6-dione hydrochloride (1:1))
  • Hazard Symbols
  • Synonyms Theophylline,7-(2-isopropylaminopropyl)-, hydrochloride (6CI); Theophylline,7-[2-(isopropylamino)propyl]-, monohydrochloride (8CI)
  • PSA
  • LogP

7-(Isopropylaminoisopropyl)theophylline hydrochloride Chemical Properties

IUPAC Name: 1,3-Dimethyl-7-[2-(propan-2-ylamino)propyl]purine-2,6-dione hydrochloride
Synonyms of 7-(Isopropylaminoisopropyl)theophylline hydrochloride (CAS NO.27524-97-6): 7-(2-Isopropylamino-2-methylethyl)theophylline hydrochloride ; Theophylline, 7-(2-(isopropylamino)propyl)-, monohydrochloride
CAS NO: 27524-97-6
Molecular Formula: C13H22ClN5O2
Molecular Weight: 315.7991
Molecular Structure :
H bond acceptors: 7
H bond donors: 1
Freely Rotating Bonds: 4
Polar Surface Area: 61.68 Å2
Flash Point: 238.1 °C
Enthalpy of Vaporization: 73.26 kJ/mol
Boiling Point: 470.1 °C at 760 mmHg
Vapour Pressure: 5.19E-09 mmHg at 25°C
InChI: InChI=1/C13H21N5O2.ClH/c1-8(2)15-9(3)6-18-7-14-11-10(18)12(19)17(5)13(20)16(11)4;/h7-9,15H,6H2,1-5H3;1H
InChIKey: VNYSLBGVCMFBKG-UHFFFAOYAK
Std. InChI: InChI=1S/C13H21N5O2.ClH/c1-8(2)15-9(3)6-18-7-14-11-10(18)12(19)17(5)13(20)16(11)4;/h7-9,15H,6H2,1-5H3;1H
Std. InChIKey: VNYSLBGVCMFBKG-UHFFFAOYSA-N

7-(Isopropylaminoisopropyl)theophylline hydrochloride Toxicity Data With Reference

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
guinea pig LD50 oral 428mg/kg (428mg/kg)   Naunyn-Schmiedeberg's Archiv fuer Experimentelle Pathologie und Pharmakologie. Vol. 230, Pg. 194, 1957.
guinea pig LD50 subcutaneous 376mg/kg (376mg/kg)   Naunyn-Schmiedeberg's Archiv fuer Experimentelle Pathologie und Pharmakologie. Vol. 230, Pg. 194, 1957.
mouse LD50 intravenous 361mg/kg (361mg/kg)   Naunyn-Schmiedeberg's Archiv fuer Experimentelle Pathologie und Pharmakologie. Vol. 230, Pg. 194, 1957.
mouse LD50 oral 973mg/kg (973mg/kg)   Naunyn-Schmiedeberg's Archiv fuer Experimentelle Pathologie und Pharmakologie. Vol. 230, Pg. 194, 1957.
mouse LD50 subcutaneous 693mg/kg (693mg/kg)   Naunyn-Schmiedeberg's Archiv fuer Experimentelle Pathologie und Pharmakologie. Vol. 230, Pg. 194, 1957.
rabbit LD50 intravenous 215mg/kg (215mg/kg)   Naunyn-Schmiedeberg's Archiv fuer Experimentelle Pathologie und Pharmakologie. Vol. 230, Pg. 194, 1957.
rat LD50 intraperitoneal 573mg/kg (573mg/kg)   Naunyn-Schmiedeberg's Archiv fuer Experimentelle Pathologie und Pharmakologie. Vol. 230, Pg. 194, 1957.
rat LD50 intravenous 347mg/kg (347mg/kg)   Naunyn-Schmiedeberg's Archiv fuer Experimentelle Pathologie und Pharmakologie. Vol. 230, Pg. 194, 1957.
rat LD50 oral 4200mg/kg (4200mg/kg)   Naunyn-Schmiedeberg's Archiv fuer Experimentelle Pathologie und Pharmakologie. Vol. 230, Pg. 194, 1957.
rat LD50 subcutaneous 879mg/kg (879mg/kg)   Naunyn-Schmiedeberg's Archiv fuer Experimentelle Pathologie und Pharmakologie. Vol. 230, Pg. 194, 1957.
 

7-(Isopropylaminoisopropyl)theophylline hydrochloride Safety Profile

Poison by subcutaneous, intravenous, and intraperitoneal routes. Moderately toxic by ingestion. When 7-(Isopropylaminoisopropyl)theophylline hydrochloride (CAS NO.27524-97-6) is heated to decomposition, it emits toxic fumes of NOx and HCl.

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