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20064-38-4

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Basic Information
CAS No.: 20064-38-4
Name: 10(1H)-acridinolate, 9-[[3-(dimethylamino)propyl]amino]-1-nitro-, hydrochloride (1:2)
Molecular Structure:
Molecular Structure of 20064-38-4 (10(1H)-acridinolate, 9-[[3-(dimethylamino)propyl]amino]-1-nitro-, hydrochloride (1:2))
Formula: C18H20N4O3•2ClH
Molecular Weight: 413.34
Boiling Point: 575.4°C at 760 mmHg
Flash Point: 301.8°C
Safety: Poison by ingestion and intravenous routes. When heated to decomposition it emits toxic fumes of NOx and HCl. See also AMINES.
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Chemistry

Molecule structure of C-666 (CAS NO.20064-38-4) :

IUPAC Name: N',N'-Dimethyl-N-(1-nitro-10-oxido-1H-acridin-9-yl)propane-1,3-diamine dihydrochloride 
Molecular Weight: 414.30622 g/mol
Molecular Formula: C18H23Cl2N4O3- 
Boiling Point: 575.4 °C at 760 mmHg
Flash Point: 301.8 °C
Enthalpy of Vaporization: 90.66 kJ/mol
Vapour Pressure: 4.43E-14 mmHg at 25 °C 
Classification Code: Drug / Therapeutic Agent
H-Bond Donor: 3
H-Bond Acceptor: 6
Rotatable Bond Count: 5
Tautomer Count: 2
Exact Mass: 413.114721
MonoIsotopic Mass: 413.114721
Topological Polar Surface Area: 84.7
Heavy Atom Count: 27
Formal Charge: -1
Complexity: 606
Canonical SMILES: CN(C)CCCNC1=C2C(C=CC=C2N(C3=CC=CC=C31)[O-])[N+](=O)[O-].Cl.Cl
InChI: InChI=1S/C18H21N4O3.2ClH/c1-20(2)12-6-11-19-18-13-7-3-4-8-14(13)21(23)15-9-5-10-16(17(15)18)22(24)25;;/h3-5,7-10,16,19H,6,11-12H2,1-2H3;2*1H/q-1;;
InChIKey of C-666 (CAS NO.20064-38-4): RCGRRYWHIQRNQI-UHFFFAOYSA-N

Toxicity Data With Reference

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intravenous 9mg/kg (9mg/kg) BEHAVIORAL: CHANGES IN MOTOR ACTIVITY (SPECIFIC ASSAY) Materia Medica Polona Vol. 8, Pg. 252, 1976.
mouse LD50 oral 108mg/kg (108mg/kg) BEHAVIORAL: CHANGES IN MOTOR ACTIVITY (SPECIFIC ASSAY) Materia Medica Polona Vol. 8, Pg. 252, 1976.
pigeon LD50 intravenous 9000ug/kg (9mg/kg)   Archivum Immunologiae et Therapiae Experimentalis. Vol. 28, Pg. 777, 1980.
rat LD50 intravenous 5400ug/kg (5.4mg/kg) BEHAVIORAL: CHANGES IN MOTOR ACTIVITY (SPECIFIC ASSAY) Materia Medica Polona Vol. 8, Pg. 252, 1976.
rat LD50 oral 110mg/kg (110mg/kg) BEHAVIORAL: CHANGES IN MOTOR ACTIVITY (SPECIFIC ASSAY) Materia Medica Polona Vol. 8, Pg. 252, 1976.
 

Safety Profile

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

Specification

 C-666 (CAS NO.20064-38-4) is also named as 1-Nitro-9-(3-dimethylaminopropylamine)-acridine, N(sup 10)-oxide dihydrochloride ; NSC 295502 ; 1,3-Propanediamine, N,N-dimethyl-N'-(1-nitro-9-acridinyl)-, N-oxide, dihydrochloride (9CI) ; Acridine, 9-((3-(dimethylamino)propyl)amino)-1-nitro-, 10-oxide, dihydrochloride .