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28416-66-2

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Basic Information
CAS No.: 28416-66-2
Name: (3-cyano-2-methyl-3-phenylhexane-5-yl)dimethylammonium dihydrogen (2-hydroxypropane-1,2,3-tricarboxylate)
Molecular Structure:
Molecular Structure of 28416-66-2 ((3-cyano-2-methyl-3-phenylhexane-5-yl)dimethylammonium dihydrogen (2-hydroxypropane-1,2,3-tricarboxylate))
Formula: C16H24N2•C6H8O7
Molecular Weight: 436.56
Synonyms: (3-cyano-2-methyl-3-phenylhexane-5-yl)dimethylammonium dihydrogen (2-hydroxypropane-1,2,3-tricarboxylate)
Density: 0.952g/cm3
Melting Point: 63-64°
Boiling Point: 346.1°Cat760mmHg
Flash Point: 136.2°C
Safety: Poison by ingestion, subcutaneous, and intravenous routes. When heated to decomposition it emits toxic fumes of NOx.
PSA: 164.82000
LogP: -0.47372
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Chemistry

Name of Substance: Isoaminile citrate
CAS Registry Number: 28416-66-2
Synonyms: EINECS 249-011-4 ; Isoaminile citrate ; Peracon ; Perocan citrate ; alfa-Isopropyl-beta-dimethylaminopropyl-phenylacetonytrile citrate ; alpha-(Isopropyl)-alpha-(beta-dimethylaminopropyl)phenylacetonitril citrate ; (3-Cyano-2-methyl-3-phenylhexane-5-yl)dimethylammonium dihydrogen (2-hydroxypropane-1,2,3-tricarboxylate) ; Valeronitrile, 4-(dimethylamino)-2-isopropyl-2-phenyl-, citrate
IUPAC Name: 4-(dimethylamino)-2-phenyl-2-propan-2-ylpentanenitrile ; 2-hydroxypropane-1,2,3-tricarboxylic acid
Molecular Weight: 436.49868 [g/mol]  
Molecular Formula: C22H32N2O7  
H-Bond Donor: 4  
H-Bond Acceptor: 9
EINECS: 249-011-4
Flash Point:  292.9 °C 
Enthalpy of Vaporization:  88.74 kJ/mol 
Boiling Point:  560.7 °C at 760 mmHg 
Vapour Pressure:  2.07E-13 mmHg at 25°C 
Other Registry Number: 126-10-3 ;2438-42-8
Related Registry Number: 77-51-0 (Parent)
Following is the molecular structure of Isoaminile citrate (CAS NO.28416-66-2) is:

Toxicity Data With Reference

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
dog LD50 intravenous 36mg/kg (36mg/kg) BEHAVIORAL: TREMOR

BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD

LUNGS, THORAX, OR RESPIRATION: DYSPNEA		 Journal of New Drugs. Vol. 2, Pg. 43, 1962.
mouse LD50 intravenous 52mg/kg (52mg/kg) BEHAVIORAL: TREMOR

BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD

BEHAVIORAL: EXCITEMENT		 Kiso to Rinsho. Clinical Report. Vol. 5, Pg. 2212, 1971.
mouse LD50 oral 274mg/kg (274mg/kg) BEHAVIORAL: TREMOR

BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD

BEHAVIORAL: EXCITEMENT		 Kiso to Rinsho. Clinical Report. Vol. 5, Pg. 2212, 1971.
mouse LD50 subcutaneous 157mg/kg (157mg/kg)   Drugs in Japan Vol. 6, Pg. 71, 1982.
rabbit LD50 intravenous 36mg/kg (36mg/kg) BEHAVIORAL: TREMOR

LUNGS, THORAX, OR RESPIRATION: DYSPNEA

BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD		 Journal of New Drugs. Vol. 2, Pg. 43, 1962.
rat LD50 intravenous 36mg/kg (36mg/kg) BEHAVIORAL: TREMOR

BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD

LUNGS, THORAX, OR RESPIRATION: DYSPNEA		 Journal of New Drugs. Vol. 2, Pg. 43, 1962.
rat LD50 oral 250mg/kg (250mg/kg) BEHAVIORAL: TREMOR

BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD

BEHAVIORAL: EXCITEMENT		 Kiso to Rinsho. Clinical Report. Vol. 5, Pg. 2212, 1971.
rat LD50 subcutaneous 220mg/kg (220mg/kg) BEHAVIORAL: TREMOR

BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD

BEHAVIORAL: EXCITEMENT		 Kiso to Rinsho. Clinical Report. Vol. 5, Pg. 2212, 1971.

Safety Profile

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

Specification

Descriptors computed from structure, you can know some information about Isoaminile citrate (CAS NO.28416-66-2) :
Canonical SMILES: CC(C)C(CC(C)N(C)C)(C#N)C1=CC=CC=C1.C(C(=O)O)C(CC(=O)O)(C(=O)O)O
InChI: InChI=1S/C16H24N2.C6H8O7/c1-13(2)16(12-17,11-14(3)18(4)5)15-9-7-6-8-10-15;7-3(8)1-6(13,5(11)12)2-4(9)10/h6-10,13-14H,11H2,1-5H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKey: ZXASMEUEMIIBDZ-UHFFFAOYSA-N