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| CAS No.: | 2001-81-2 |
|---|---|
| Name: | diponium bromide |
| Molecular Structure: | |
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| Formula: | C20H38NO2•Br |
| Molecular Weight: | 404.50 |
| Synonyms: | Dipeninbromid [German];Bromuro de diponio [INN-Spanish];EINECS 217-891-9;Diponii bromidum [INN-Latin];Spaston;Diponium bromide;Dipenine Bromide;Sa 267;Unospaston;Bromure de diponium [INN-French]; |
| Density: | g/cm3 |
| Melting Point: | 185-186° |
| Boiling Point: | °Cat760mmHg |
| Flash Point: | °C |
| Safety: | Poison by subcutaneous, intravenous, and intraperitoneal routes. Moderately toxic by ingestion. See also BROMIDES. An antispasmodic agent. When heated to decomposition it emits very toxic fumes of Br− and NOx. |
| PSA: | 26.30000 |
| LogP: | 1.40670 |
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Chemistry
Molecular Structure of Dipenine bromide (CAS NO. 2001-81-2):
IUPAC Name: 2-(2,2-Dicyclopentylacetyl)oxyethyl-triethylazanium bromide
Molecular Formula: C20H38BrNO2
Molecular Weight: 404.425220 g/mol
H-Bond Donor: 0
H-Bond Acceptor: 3
Canonical SMILES: CC[N+](CC)(CC)CCOC(=O)C(C1CCCC1)C2CCCC2.[Br-]
InChI: InChI=1S/C20H38NO2.BrH/c1-4-21(5-2,6-3)15-16-23-20(22)19(17-11-7-8-12-17)18-13-9-10-14-18;/h17-19H,4-16H2,
1-3H3;1H/q+1;/p-1
InChIKey: ADZXDFALMZGPTN-UHFFFAOYSA-M
Freely Rotating Bonds: 6
Polar Surface Area of Dipenine bromide (CAS NO. 2001-81-2): 26.3 Å2
Toxicity Data With Reference
| 1. | orl-rat LD50:780 mg/kg | ARZNAD Arzneimittel-Forschung. Drug Research. 15 (1965),878. | ||
| 2. | ipr-rat LD50:84,400 µg/kg | OYYAA2 Oyo Yakuri. Pharmacometrics. 2 (1968),70. | ||
| 3. | scu-rat LD50:299 mg/kg | OYYAA2 Oyo Yakuri. Pharmacometrics. 2 (1968),70. | ||
| 4. | ivn-rat LD50:6600 µg/kg | ARZNAD Arzneimittel-Forschung. Drug Research. 15 (1965),878. | ||
| 5. | orl-mus LD50:570 mg/kg | NIIRDN “Drugs in Japan. Ethical Drugs, 6th Edition 1982“ Edited by Japan Pharmaceutical Information Center. 6 (1982),350. | ||
| 6. | ipr-mus LD50:88 mg/kg | ARZNAD Arzneimittel-Forschung. Drug Research. 10 (1960),911. | ||
| 7. | scu-mus LD50:80 mg/kg | NIIRDN “Drugs in Japan. Ethical Drugs, 6th Edition 1982“ Edited by Japan Pharmaceutical Information Center. 6 (1982),350. | ||
| 8. | ivn-mus LD50:6200 µg/kg | NIIRDN “Drugs in Japan. Ethical Drugs, 6th Edition 1982“ Edited by Japan Pharmaceutical Information Center. 6 (1982),350. |
Safety Profile
Poison by subcutaneous, intravenous, and intraperitoneal routes. Moderately toxic by ingestion. See also BROMIDES. An antispasmodic agent. When heated to decomposition it emits very toxic fumes of Br− and NOx.
Specification
Dipenine bromide with cas registry number of 2001-81-2 is also called for (Diethylamino)ethyl alpha,alpha-dicyclopentylacetate ethobromide ; 2,2-Dicyclopentylacetic acid 2'-diethylaminoethyl ester ethobromide ; 2-((Dicyclopentylacetoxy)ethyl)triethylammonium bromide ; 2-((Dicyclopentylacetyl)oxy)-N,N,N-triethyl-ethanaminium bromide (9CI) ; Acetic acid, dicyclopentyl-, diethylaminoethyl ester, ethylbromide ; Aethobromid des alpha,alpha-dicyclopentylessigsaeure-beta'-diaethylaminoaethylester ; Aethobromid des alpha,alpha-dicyclopentylessigsaeure-beta'-diaethylaminoaethylester [German] ; Ammonium, (2-hydroxyethyl)triethyl-, bromide, dicyclopentylacetate ; Ammonium, triethyl(2-hydroxyethyl)-, bromide, dicyclopentylacetate (8CI) ; Bromure de diponium ; Bromure de diponium [INN-French] ; Bromuro de diponio ; Bromuro de diponio [INN-Spanish] ; Dicyclopentylacetic acid beta-diethylaminoethyl ester ethobromide ; Diethylaminoethyl alpha,alpha-dicyclopentylacetate ethobromide ; Dipeninbromid ; Dipeninbromid [German] ; Diponii bromidum ; Diponii bromidum [INN-Latin] ; Diponium bromide ; Dipenine bromide [BAN] ; Ethanaminium, 2-((dicyclopentylacetyl)oxy)-N,N,N-triethyl-, bromide ; HL 267 ; Sa 267 ; Spaston ; Triethyl(2-hydroxyethyl)-ammonium bromide, dicyclopentylacetate ; Triethyl(2-hydroxyethyl)ammonium bromide dicyclopentylacetate ; UNII-977A8K11XO ; Unospaston ; beta-(Diethylamino)ethyl alpha,alpha-dicyclopentylacetate ethobromide .