Basic information
- Name:
2-Pyrrolidinone,1-ethyl-4-[2-(4-morpholinyl)ethyl]-3,3-diphenyl-, hydrochloride, hydrate(1:1:1)
- Superlist Name:
- Doxapram hydrochloride monohydrate
- CAS No.:
7081-53-0
- Molecular Structure:
![Molecular Structure of 7081-53-0 (2-Pyrrolidinone,1-ethyl-4-[2-(4-morpholinyl)ethyl]-3,3-diphenyl-, hydrochloride, hydrate(1:1:1))](http://www.lookchem.com/300w/2010/0623/7081-53-0.jpg)
- Formula:
- C24H33ClN2O3
- Molecular Weight:
- 432.9834
- Synonyms:
- 2-Pyrrolidinone,1-ethyl-4-(2-morpholinoethyl)-3,3-diphenyl-, monohydrochloride, monohydrate(8CI);2-Pyrrolidinone, 1-ethyl-4-[2-(4-morpholinyl)ethyl]-3,3-diphenyl-,monohydrochloride, monohydrate (9CI);1-Ethyl-4-(2-morpholinoethyl)-3,3-diphenyl-2-pyrrolidinone hydrochloridehydrate;AHR 619;Doxapram hydrochloride hydrate;1-Ethyl-4-(2-morpholinoethyl)-3,3-diphenyl-2-pyrrolidinone monohydrochloride monohydrate;2-pyrrolidinone, 1-ethyl-4-[2-(4-morpholinyl)ethyl]-3,3-diphenyl-, hydrochloride, hydrate (1:1:1);
- Boiling Point:
- 536.4 °C at 760 mmHg
- Flash Point:
- 278.2 °C
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Specification
The Doxapram hydrochloride monohydrate, with the CAS registry number 7081-53-0, has the systematic name of 1-ethyl-4-[2-(morpholin-4-yl)ethyl]-3,3-diphenylpyrrolidin-2-one hydrochloride hydrate. It belongs to the product categories of Pharmaceutical material and intermeidates. The molecular formula of this chemical is C24H33ClN2O3.
The physical properties of Doxapram hydrochloride monohydrate are as following: (1)ACD/LogP: 3.23; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.15; (4)ACD/LogD (pH 7.4): 2.8; (5)ACD/BCF (pH 5.5): 1.39; (6)ACD/BCF (pH 7.4): 62.86; (7)ACD/KOC (pH 5.5): 11.27; (8)ACD/KOC (pH 7.4): 510.58; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 32.78 Å2; (13)Flash Point: 278.2 °C; (14)Enthalpy of Vaporization: 81.31 kJ/mol; (15)Boiling Point: 536.4 °C at 760 mmHg; (16)Vapour Pressure: 1.4E-11 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: Cl.O=C4N(CC)CC(CCN1CCOCC1)C4(c2ccccc2)c3ccccc3.O
(2)InChI: InChI=1/C24H30N2O2.ClH.H2O/c1-2-26-19-22(13-14-25-15-17-28-18-16-25)24(23(26)27,20-9-5-3-6-10-20)21-11-7-4-8-12-21;;/h3-12,22H,2,13-19H2,1H3;1H;1H2
(3)InChIKey: ZOMBFZRWMLIDPX-UHFFFAOYAC
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| dog | LD50 | intravenous | 40mg/kg (40mg/kg) | Toxicology and Applied Pharmacology. Vol. 18, Pg. 185, 1971. | |
| dog | LD50 | oral | 150mg/kg (150mg/kg) | "Psychotropic Drugs and Related Compounds," 2nd ed., Usdin, E., and D.H. Efron, Washington, DC, 1972Vol. -, Pg. 225, 1972. | |
| man | TDLo | intravenous | 41mg/kg/24H-C (41mg/kg) | LIVER: "HEPATITIS (HEPATOCELLULAR NECROSIS), DIFFUSE" | Postgraduate Medical Journal. Vol. 61, Pg. 833, 1985. |
| mouse | LD50 | intraperitoneal | 153mg/kg (153mg/kg) | BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD BEHAVIORAL: EXCITEMENT LUNGS, THORAX, OR RESPIRATION: RESPIRATORY STIMULATION | Toxicology and Applied Pharmacology. Vol. 13, Pg. 242, 1968. |
| mouse | LD50 | intravenous | 85mg/kg (85mg/kg) | BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD BEHAVIORAL: EXCITEMENT LUNGS, THORAX, OR RESPIRATION: RESPIRATORY STIMULATION | Toxicology and Applied Pharmacology. Vol. 13, Pg. 242, 1968. |
| mouse | LD50 | oral | 270mg/kg (270mg/kg) | BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD LUNGS, THORAX, OR RESPIRATION: RESPIRATORY STIMULATION BEHAVIORAL: EXCITEMENT | Toxicology and Applied Pharmacology. Vol. 13, Pg. 242, 1968. |
| mouse | LD50 | subcutaneous | 312mg/kg (312mg/kg) | Drugs in Japan Vol. 6, Pg. 504, 1982. | |
| rat | LD50 | intraperitoneal | 174mg/kg (174mg/kg) | BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD BEHAVIORAL: EXCITEMENT LUNGS, THORAX, OR RESPIRATION: RESPIRATORY STIMULATION | Toxicology and Applied Pharmacology. Vol. 13, Pg. 242, 1968. |
| rat | LD50 | intravenous | 72mg/kg (72mg/kg) | BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD BEHAVIORAL: EXCITEMENT LUNGS, THORAX, OR RESPIRATION: RESPIRATORY STIMULATION | Toxicology and Applied Pharmacology. Vol. 13, Pg. 242, 1968. |
| rat | LD50 | oral | 261mg/kg (261mg/kg) | Toxicology and Applied Pharmacology. Vol. 18, Pg. 185, 1971. | |
| rat | LD50 | subcutaneous | 312mg/kg (312mg/kg) | BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD BEHAVIORAL: EXCITEMENT LUNGS, THORAX, OR RESPIRATION: RESPIRATORY STIMULATION | Toxicology and Applied Pharmacology. Vol. 13, Pg. 242, 1968. |