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Pyrrolo[2,1-b]quinazoline,1,2,3,9-tetrahydro-, hydrochloride (1:1) (61939-05-7)

Identification
Name:Pyrrolo[2,1-b]quinazoline,1,2,3,9-tetrahydro-, hydrochloride (1:1)
Synonyms:Pyrrolo[2,1-b]quinazoline,1,2,3,9-tetrahydro-, monohydrochloride (9CI);Deoxypeganine hydrochloride;Desoxypeganine hydrochloride;
CAS:61939-05-7
Molecular Formula: C11H12N2.HCl
Molecular Weight: 208.69
InChI: InChI=1/C11H12N2.ClH/c1-2-5-10-9(4-1)8-13-7-3-6-11(13)12-10;/h1-2,4-5H,3,6-8H2;1H
Molecular Structure: (C11H12N2.HCl) Pyrrolo[2,1-b]quinazoline,1,2,3,9-tetrahydro-, monohydrochloride (9CI);Deoxypeganine hydrochloride;D...
Properties
Specification:

The CAS register number of Desoxypeganine hydrochloride is 61939-05-7. It also can be called as Pyrrolo(2,1-b)quinazoline, 1,2,3,9-tetrahydro-, monohydrochloride and the IUPAC name about this chemical is 1,2,3,9-tetrahydropyrrolo[2,1-b]quinazoline hydrochloride. The molecular formula about this chemical is C11H12N2.HCl and molecular weight is 208.69. It belongs to the Alkaloids.

Physical properties about Desoxypeganine hydrochloride are: (1)ACD/LogP: 0.16; (2)ACD/LogD (pH 5.5): -1.83; (3)ACD/LogD (pH 7.4): -1.67; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 1; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 2; (9)Polar Surface Area: 15.6Å2; (10)Flash Point: 142.3 °C; (11)Enthalpy of Vaporization: 55.26 kJ/mol; (12)Boiling Point: 311.6 °C at 760 mmHg; (13)Vapour Pressure: 0.000556 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: Cl.N=2c1c(cccc1)CN3C=2CCC3
(2)InChI: InChI=1/C11H12N2.ClH/c1-2-5-10-9(4-1)8-13-7-3-6-11(13)12-10;/h1-2,4-5H,3,6-8H2;1H
(3)InChIKey: KTCXMTWSISEJFZ-UHFFFAOYAB
(4)Std. InChI: InChI=1S/C11H12N2.ClH/c1-2-5-10-9(4-1)8-13-7-3-6-11(13)12-10;/h1-2,4-5H,3,6-8H2;1H
(5)Std. InChIKey: KTCXMTWSISEJFZ-UHFFFAOYSA-N

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 56800ug/kg (56.8mg/kg)   Farmakologiya i Toksikologiya Vol. 49(3), Pg. 37, 1986.
mouse LD50 intravenous 24600ug/kg (24.6mg/kg)   Farmakologiya i Toksikologiya Vol. 49(3), Pg. 37, 1986.
mouse LD50 oral 96mg/kg (96mg/kg)   Farmakologiya i Toksikologiya Vol. 49(3), Pg. 37, 1986.

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