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90038-01-0

Basic Information
CAS No.: 90038-01-0
Name: Detomidine hydrochloride
Molecular Structure:
Molecular Structure of 90038-01-0 (Detomidine hydrochloride)
Formula: C12H14N2.HCl
Molecular Weight: 222.718
Synonyms: 1H-Imidazole,4-[(2,3-dimethylphenyl)methyl]-, monohydrochloride (9CI);Detomidine hydrochloride;Domosedan;Dormosedan;MPV 253AII;
Melting Point: 160 °C
Boiling Point: 386.5 °C at 760 mmHg
Flash Point: 200.6 °C
PSA: 28.68000
LogP: 3.41930
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Specification

The 1H-Imidazole,5-[(2,3-dimethylphenyl)methyl]-, hydrochloride (1:1) is an organic compound with the formula C12H14N2.HCl. The systematic name of this chemical is 5-(2,3-dimethylbenzyl)-1H-imidazole hydrochloride (1:1). With the CAS registry number 90038-01-0, it is also named as 4-(2,3-Dimethylbenzyl)-1H-imidazole hydrochloride (1:1). The product's classification codes are Analgesic [veterinary]; Drug / Therapeutic Agent; Sedative-hypnotic.

Physical properties about 1H-Imidazole,5-[(2,3-dimethylphenyl)methyl]-, hydrochloride (1:1) are: (1)ACD/LogP: 2.75; (2)ACD/LogD (pH 5.5): 0.91; (3)ACD/LogD (pH 7.4): 2.43; (4)ACD/BCF (pH 5.5): 1.05; (5)ACD/BCF (pH 7.4): 34.67; (6)ACD/KOC (pH 5.5): 10.83; (7)ACD/KOC (pH 7.4): 357.52; (8)#H bond acceptors: 2; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 2; (11)Polar Surface Area: 17.82 Å2; (12)Flash Point: 200.6 °C; (13)Enthalpy of Vaporization: 61.06 kJ/mol; (14)Boiling Point: 386.5 °C at 760 mmHg; (15)Vapour Pressure: 7.83E-06 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: Cl.n1cc(nc1)Cc2c(c(ccc2)C)C
(2)InChI: InChI=1/C12H14N2.ClH/c1-9-4-3-5-11(10(9)2)6-12-7-13-8-14-12;/h3-5,7-8H,6H2,1-2H3,(H,13,14);1H
(3)InChIKey: OIWRDXKNDCJZSM-UHFFFAOYAU
(4)Std. InChI: InChI=1S/C12H14N2.ClH/c1-9-4-3-5-11(10(9)2)6-12-7-13-8-14-12;/h3-5,7-8H,6H2,1-2H3,(H,13,14);1H
(5)Std. InChIKey: OIWRDXKNDCJZSM-UHFFFAOYSA-N

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intravenous 35mg/kg (35mg/kg)   United States Patent Document. Vol. #4443466,