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73747-29-2

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Basic Information
CAS No.: 73747-29-2
Name: 3-[2-(dipropan-2-ylammonio)ethoxy]-4-oxo-4-phenylbutan-2-aminium dichloride
Molecular Structure:
Molecular Structure of 73747-29-2 (3-[2-(dipropan-2-ylammonio)ethoxy]-4-oxo-4-phenylbutan-2-aminium dichloride)
Formula: C18H30N2O2•2ClH
Molecular Weight: 379.42
Density: g/cm3
Boiling Point: 416.4°Cat760mmHg
Flash Point: 205.6°C
Safety: Poison by ingestion, subcutaneous, intravenous, and intraperitoneal routes. See also KETONES. When heated to decomposition it emits very toxic fumes of NOx and HCl.
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Chemistry

Molecule structure of 3-Amino-2-(2-(diisopropylamino)ethoxy) butyrophenonedihydrochloride (CAS NO.73747-29-2) :

IUPAC Name: 2-(3-azaniumyl-1-oxo-1-phenylbutan-2-yl)oxyethyl-di(propan-2-yl)azanium dichloride 
Molecular Weight: 379.36488 g/mol
Molecular Formula: C18H32Cl2N2O2
Boiling Point: 416.4 °C at 760 mmHg 
Flash Point: 205.6 °C
Enthalpy of Vaporization: 66.96 kJ/mol
Vapour Pressure: 3.84E-07 mmHg at 25 °C
H-Bond Donor: 2
H-Bond Acceptor: 4
Rotatable Bond Count: 9
Tautomer Count: 2
Exact Mass: 378.184084
MonoIsotopic Mass: 378.184084
Topological Polar Surface Area: 58.4
Heavy Atom Count: 24
Complexity: 317
Canonical SMILES: CC(C)[NH+](CCOC(C(C)[NH3+])C(=O)C1=CC=CC=C1)C(C)C.[Cl-].[Cl-]
InChI: InChI=1S/C18H30N2O2.2ClH/c1-13(2)20(14(3)4)11-12-22-18(15(5)19)17(21)16-9-7-6-8-10-16;;/h6-10,13-15,18H,11-12,19H2,1-5H3;2*1H
InChIKey of 3-Amino-2-(2-(diisopropylamino)ethoxy) butyrophenonedihydrochloride (CAS NO.73747-29-2) : RBYCPEVQYUUPCC-UHFFFAOYSA-N

Toxicity Data With Reference

1.    

orl-rat LD50:238 mg/kg

     ARZNAD    Arzneimittel-Forschung. Drug Research. 16 (1966),1275.
2.    

scu-rat LD50:111 mg/kg

     ARZNAD    Arzneimittel-Forschung. Drug Research. 16 (1966),1275.
3.    

ivn-rat LD50:3 mg/kg

     ARZNAD    Arzneimittel-Forschung. Drug Research. 16 (1966),1275.
4.    

orl-mus LD50:42 mg/kg

     ARZNAD    Arzneimittel-Forschung. Drug Research. 16 (1966),1275.
5.    

ipr-mus LD50:38 mg/kg

     ARZNAD    Arzneimittel-Forschung. Drug Research. 16 (1966),1275.
6.    

scu-mus LD50:42 mg/kg

     ARZNAD    Arzneimittel-Forschung. Drug Research. 16 (1966),1275.
7.    

ivn-mus LD50:7800 µg/kg

     ARZNAD    Arzneimittel-Forschung. Drug Research. 16 (1966),1275.
8.    

ivn-cat LD50:5 mg/kg

     ARZNAD    Arzneimittel-Forschung. Drug Research. 16 (1966),1275.

Safety Profile

Poison by ingestion, subcutaneous, intravenous, and intraperitoneal routes. See also KETONES. When heated to decomposition it emits very toxic fumes of NOx and HCl.

Specification

 3-Amino-2-(2-(diisopropylamino)ethoxy) butyrophenonedihydrochloride (CAS NO.73747-29-2) is also called REC 7-0591 ; Butyrophenone, 3-amino-2-(2-(diisopropylamino)ethoxy)-, dihydrochloride .