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CAS No.: | 522-48-5 |
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Name: | 2-Tetralin-1-yl-4,5-dihydro-1H-imidazole hydrochloride |
Article Data: | 4 |
Molecular Structure: | |
Formula: | C13H16N2.HCl |
Molecular Weight: | 236.744 |
Synonyms: | 1H-Imidazole,4,5-dihydro-2-(1,2,3,4-tetrahydro-1-naphthalenyl)-, monohydrochloride (9CI);2-(1,2,3,4-Tetrahydro-1-naphthyl)-2-imidazoline hydrochloride;Murine Plus;Tinarhinin;Tyzanol hydrochloride;Tyzine hydrochloride;Visine hydrochloride;1H-Imidazole,4,5-dihydro-2-(1,2,3,4-tetrahydro-1-naphthalenyl)-, hydrochloride (1:1); |
EINECS: | 208-329-3 |
Melting Point: | 197 °C |
Boiling Point: | 393.5 °C at 760 mmHg |
Flash Point: | 191.8 °C |
Appearance: | off-white solid |
Hazard Symbols: | Xi,Xn |
Risk Codes: | 22-36/37/38 |
Safety: | 26-36 |
PSA: | 24.39000 |
LogP: | 2.67460 |
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Reported in EPA TSCA Inventory.
1. Introduction of Tetrahydrozoline hydrochloride
Tetrahydrozoline hydrochloride is the active ingredient in some brands of over-the-counter eye drops and nasal drops and sprays. It belongs to the product categories of Adrenergics; Agonists; Neurotransmitters; Intermediates & Fine Chemicals; Pharmaceuticals. What's more, both its IUPAC name and systematic name are the same which is called 2-(1,2,3,4-Tetrahydronaphthalen-1-yl)-4,5-dihydro-1H-imidazole hydrochloride. Tetrahydrozoline hydrochloride is used as an alpha agonist and can be used in over-the-counter eye drops, this compound relieves the redness left by ocular irritants.
2. Properties of Tetrahydrozoline hydrochloride
(1)ACD/LogP: 3.313; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.31; (4)ACD/LogD (pH 7.4): 1.35; (5)ACD/BCF (pH 5.5): 1.94; (6)ACD/BCF (pH 7.4): 2.12; (7)ACD/KOC (pH 5.5): 15.14; (8)ACD/KOC (pH 7.4): 16.53; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 15.6 Å2; (13)Flash Point: 191.8 °C; (14)Enthalpy of Vaporization: 61.83 kJ/mol; (15)Boiling Point: 393.5 °C at 760 mmHg; (16)Vapour Pressure: 4.8E-06 mmHg at 25 °C
3. Structure Descriptors of Tetrahydrozoline hydrochloride
(1) SMILES: Cl.N\1=C(\NCC/1)C3c2ccccc2CCC3
(2) InChI: InChI=1S/C13H16N2.ClH/c1-2-6-11-10(4-1)5-3-7-12(11)13-14-8-9-15-13;/h1-2,4,6,12H,3,5,7-9H2,(H,14,15);1H
(3) InChIKey: BJORNXNYWNIWEY-UHFFFAOYSA-N
4. Toxicity of Tetrahydrozoline hydrochloride
Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
---|---|---|---|---|---|
bird - domestic | LD50 | intramuscular | 150mg/kg (150mg/kg) | Compilation of LD50 Values of New Drugs. | |
child | TDLo | oral | 175mg/kg (175mg/kg) | BRAIN AND COVERINGS: RECORDINGS FROM SPECIFIC AREAS OF CNS LUNGS, THORAX, OR RESPIRATION: RESPIRATORY DEPRESSION ENDOCRINE: HYPOGLYCEMIA | Clinical Pediatrics Vol. 35, Pg. 539, 1996. |
infant | TDLo | unreported | 80mg/kg (80mg/kg) | BEHAVIORAL: SLEEP LUNGS, THORAX, OR RESPIRATION: DYSPNEA | Spokane County Medical Society Bulletin. Vol. 29, Pg. 17, 1955. |
mouse | LD50 | intraperitoneal | 110mg/kg (110mg/kg) | Compilation of LD50 Values of New Drugs. | |
mouse | LD50 | intravenous | 39mg/kg (39mg/kg) | "Handbook of Analytical Toxicology," Sunshine, I., ed., Cleveland, OH, Chemical Rubber Co., 1969Vol. -, Pg. 113, 1969. | |
mouse | LD50 | oral | 345mg/kg (345mg/kg) | BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) LUNGS, THORAX, OR RESPIRATION: DYSPNEA | Drugs in Japan Vol. 6, Pg. 495, 1982. |
mouse | LD50 | subcutaneous | 245mg/kg (245mg/kg) | LUNGS, THORAX, OR RESPIRATION: DYSPNEA BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) | Drugs in Japan Vol. 6, Pg. 495, 1982. |
rat | LD50 | intraperitoneal | 122mg/kg (122mg/kg) | BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD LUNGS, THORAX, OR RESPIRATION: DYSPNEA | Drugs in Japan Vol. 6, Pg. 495, 1982. |
rat | LD50 | intravenous | 35mg/kg (35mg/kg) | BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) LUNGS, THORAX, OR RESPIRATION: DYSPNEA | Drugs in Japan Vol. 6, Pg. 495, 1982. |
rat | LD50 | oral | 785mg/kg (785mg/kg) | BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) LUNGS, THORAX, OR RESPIRATION: DYSPNEA | Drugs in Japan Vol. 6, Pg. 495, 1982. |
rat | LD50 | subcutaneous | 500mg/kg (500mg/kg) | LUNGS, THORAX, OR RESPIRATION: DYSPNEA BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) | Drugs in Japan Vol. 6, Pg. 495, 1982. |