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Basic Information
CAS No.: 77280-91-2
Name: 1-Nitro-9-(3-hexylaminopropylamino)acridine dihydrochloride
Molecular Structure:
Molecular Structure of 77280-91-2 (1-Nitro-9-(3-hexylaminopropylamino)acridine dihydrochloride)
Formula: C22H28 N4 O2 . 2 Cl H
Molecular Weight: 453.46
Synonyms: 1,3-Propanediamine,N-hexyl-N'-(1-nitro-9-acridinyl)-, dihydrochloride (9CI); C 1006; C 1006(pharmaceutical)
Boiling Point: 575.9oC at 760 mmHg
Flash Point: 302.1oC
Safety: A poison by intraperitoneal and intravenous routes. Human mutation data reported.
PSA: 86.00000
LogP: 7.20810
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    1-Nitro-9-(3-hexylaminopropylamino)acridine dihydrochloride

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  • 1,3-Propanediamine,N1-hexyl-N3-(1-nitro-9-acridinyl)-, hydrochloride (1:2)

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    1,3-Propanediamine,N1-hexyl-N3-(1-nitro-9-acridinyl)-, hydrochloride (1:2)

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Chemistry

Empirical Formula of Acridine, 9-((3-(hexylamino)propyl)amino)-1-nitro-, dihydrochloride (CAS NO.77280-91-2): C22H30Cl2N4O2
Molecular Weight: 453.4052 
Flash Point: 302.1 °C
Enthalpy of Vaporization: 86.25 kJ/mol
Boiling Point: 575.9 °C at 760 mmHg
Vapour Pressure: 2.89E-13 mmHg at 25 °C
Structure of Acridine, 9-((3-(hexylamino)propyl)amino)-1-nitro-, dihydrochloride (CAS NO.77280-91-2):
                    
IUPAC Name: N-Hexyl-N'-(1-nitroacridin-9-yl)propane-1,3-diamine dihydrochloride
Canonical SMILES: CCCCCCNCCCNC1=C2C(=NC3=CC=CC=C31)C=CC=C2[N+](=O)[O-].Cl.Cl
InChI: InChI=1S/C22H28N4O2.2ClH/c1-2-3-4-7-14-23-15-9-16-24-22-17-10-5-6-11-18(17)25-19-12-8-13-20(21(19)22)26(27)28;;/h5-6,8,10-13,23H,2-4,7,9,14-16H2,1H3,(H,24,25);2*1H
InChIKey: JEWVXBXBNITZRB-UHFFFAOYSA-N

Toxicity Data With Reference

1.    

dnd-hmn-hla 2500 nmol/L

     CBINA8    Chemico-Biological Interactions. 49 (1984),311.
2.    

dns-hmn-hla 1 µmol/L

     CBINA8    Chemico-Biological Interactions. 49 (1984),311.
3.    

hma-mus-hla 44 mg/kg

     BCPCA6    Biochemical Pharmacology. 38 (1989),1301.
4.    

ipr-mus LD50:3820 µg/kg

     AITEAT    Archivum Immunologiae et Therapiae Experimentalis. 30 (1982),385.
5.    

ivn-pgn LD50:10,500 µg/kg

     AITEAT    Archivum Immunologiae et Therapiae Experimentalis. 28 (1980),777.

Safety Profile

A poison by intraperitoneal and intravenous routes. Human mutation data reported.

Specification

 Acridine, 9-((3-(hexylamino)propyl)amino)-1-nitro-, dihydrochloride (CAS NO.77280-91-2) also can be called 1-Nitro-9-(3-hexylaminopropylamino)acridine dihydrochloride ; 9-((3-(Hexylamino)propyl)amino)-1-nitroacridine dihydrochloride ; C 1006 ; and 1,3-Propanediamine, N-hexyl-N'-(1-nitro-9-acridinyl)-, dihydrochloride .