Basic information
- Name:
1H-2,5-Benzoxazocine,3,4,5,6-tetrahydro-5-methyl-1-phenyl-, hydrochloride (1:1)
- Superlist Name:
- Nefopam hydrochloride
- CAS No.:
23327-57-3
- Molecular Structure:
- Formula:
- C17H19NO.HCl
- Molecular Weight:
- 289.83
- Synonyms:
- 1H-2,5-Benzoxazocine,3,4,5,6-tetrahydro-5-methyl-1-phenyl-, hydrochloride (8CI,9CI);Acupan;Ajan;Fenazoxine hydrochloride;R 738;
- EINECS:
- 245-585-5
- Boiling Point:
- 369.5 °C at 760 mmHg
- Flash Point:
- 109 °C
- Transport Information:
- UN 3249
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Specification
The Nefopam Hydrochloride is an organic compound with the formula C17H19NO.HCl. The IUPAC name of this chemical is 5-methyl-1-phenyl-1,3,4,6-tetrahydro-2,5-benzoxazocine hydrochloride. With the CAS registry number 23327-57-3, it is also named as Sodium Phenoxyacetate.
Physical properties about Nefopam Hydrochloride are: (1)ACD/LogP: 1.34; (2)ACD/LogD (pH 5.5): -0.98; (3)ACD/LogD (pH 7.4): -2.29; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 1; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 3; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 3; (11)Polar Surface Area: 46.53 Å2; (12)Flash Point: 115.1 °C; (13)Enthalpy of Vaporization: 55.35 kJ/mol; (14)Boiling Point: 285 °C at 760 mmHg; (15)Vapour Pressure: 0.00135 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: [Na+].[O-]C(=O)COc1ccccc1
(2)InChI: InChI=1/C8H8O3.Na/c9-8(10)6-11-7-4-2-1-3-5-7;/h1-5H,6H2,(H,9,10);/q;+1/p-1
(3)InChIKey: WPTJBFNYRRZIDZ-REWHXWOFAQ
(4)Std. InChI: InChI=1S/C8H8O3.Na/c9-8(10)6-11-7-4-2-1-3-5-7;/h1-5H,6H2,(H,9,10);/q;+1/p-1
(5)Std. InChIKey: WPTJBFNYRRZIDZ-UHFFFAOYSA-M
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| dog | LD50 | intramuscular | 30mg/kg (30mg/kg) | BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD BEHAVIORAL: EXCITEMENT LUNGS, THORAX, OR RESPIRATION: DYSPNEA | Toxicology and Applied Pharmacology. Vol. 33, Pg. 46, 1975. |
| dog | LD50 | intravenous | 20mg/kg (20mg/kg) | BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD BEHAVIORAL: EXCITEMENT LUNGS, THORAX, OR RESPIRATION: DYSPNEA | Toxicology and Applied Pharmacology. Vol. 33, Pg. 46, 1975. |
| dog | LD50 | oral | 200mg/kg (200mg/kg) | BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD BEHAVIORAL: EXCITEMENT LUNGS, THORAX, OR RESPIRATION: DYSPNEA | Toxicology and Applied Pharmacology. Vol. 33, Pg. 46, 1975. |
| mouse | LD50 | intramuscular | 53mg/kg (53mg/kg) | BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD BEHAVIORAL: EXCITEMENT LUNGS, THORAX, OR RESPIRATION: DYSPNEA | Toxicology and Applied Pharmacology. Vol. 33, Pg. 46, 1975. |
| mouse | LD50 | intraperitoneal | 70mg/kg (70mg/kg) | "Psychotropic Drugs and Related Compounds," 2nd ed., Usdin, E., and D.H. Efron, Washington, DC, 1972Vol. -, Pg. 269, 1972. | |
| mouse | LD50 | intravenous | 45mg/kg (45mg/kg) | "Psychotropic Drugs and Related Compounds," 2nd ed., Usdin, E., and D.H. Efron, Washington, DC, 1972Vol. -, Pg. 269, 1972. | |
| mouse | LD50 | oral | 119mg/kg (119mg/kg) | "Psychotropic Drugs and Related Compounds," 2nd ed., Usdin, E., and D.H. Efron, Washington, DC, 1972Vol. -, Pg. 269, 1972. | |
| rat | LD50 | intramuscular | 57mg/kg (57mg/kg) | BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD BEHAVIORAL: EXCITEMENT LUNGS, THORAX, OR RESPIRATION: DYSPNEA | Toxicology and Applied Pharmacology. Vol. 33, Pg. 46, 1975. |
| rat | LD50 | intravenous | 28mg/kg (28mg/kg) | "Psychotropic Drugs and Related Compounds," 2nd ed., Usdin, E., and D.H. Efron, Washington, DC, 1972Vol. -, Pg. 269, 1972. | |
| rat | LD50 | oral | 80mg/kg (80mg/kg) | BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD BEHAVIORAL: EXCITEMENT LUNGS, THORAX, OR RESPIRATION: DYSPNEA | Toxicology and Applied Pharmacology. Vol. 33, Pg. 46, 1975. |