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CAS No.: | 73747-29-2 |
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Name: | 3-[2-(dipropan-2-ylammonio)ethoxy]-4-oxo-4-phenylbutan-2-aminium dichloride |
Molecular Structure: | |
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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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
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. |
Poison by ingestion, subcutaneous, intravenous, and intraperitoneal routes. See also KETONES. When heated to decomposition it emits very toxic fumes of NOx and HCl.
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 .