Detomidine

HCID 56032

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Basic information

CAS: 76631-46-4
Standard SMILES: Cc1cccc(Cc2cnc[nH]2)c1C
InChIKey: RHDJRPPFURBGLQ-UHFFFAOYSA-N
Molecular formula: C12H14N2
Average molar mass: 186.25 g/mol
Monoisotopic mass: 186.11569846

Overview

Detomidine is an α2-adrenergic agonist that is used as a horse sedative. Normally, it is administered in the salt form, detomidine hydrochloride. This drug is prescribed by veterinarians and is marketed as Dormosedan. Currently, it is only approved by the FDA for use in horses but has been studied for use in other large animals.

Names & identifiers

Preferred name: Detomidine
IUPAC: 5-[(2,3-dimethylphenyl)methyl]-1H-imidazole
English name: 4-(2,3-DIMETHYL-BENZYL)-1H-IMIDAZOLE
Molecular formula: C12H14N2
Molecular weight: 186.25

Names & synonyms

DETOMIDINE76631-46-45-[(2,3-dimethylphenyl)methyl]-1H-imidazoleDetomidinaDetomidinum4-(2,3-Dimethylbenzyl)imidazole7N8K34P2XHDTXSID002274575-((2,3-dimethylphenyl)methyl)-1H-imidazoleRefChem:58521DTXCID001499484-(2,3-Dimethylbenzyl)-1H-imidazole

Show more names

4-(2,3-DIMETHYL-BENZYL)-1H-IMIDAZOLE5-[(2,3-DiMethylphenyl)Methyl]iMidazole

Detomidine (INN)DETOMIDINE [INN]Detomidine [INN:BAN]Detomidinum [INN-Latin]Detomidina [INN-Spanish]UNII-7N8K34P2XH4-(2,3-Dimethylbenzyl)imidazolNCGC00182057-02

Database identifiers

CAS: 76631-46-4
PubChem CID: 56032
DTXSID: DTXSID00227457
ChEMBL: CHEMBL2110829
UNII: 7N8K34P2XH
Nikkaji: J126.300E

Properties

Computed structural properties

XLogP: 2.7
Topological polar surface area: 28.7 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 1
Rotatable bonds: 2
Heavy atoms: 14
Formal charge: 0
Complexity: 181

Experimental & physicochemical properties

DrugsDEA NFLIS-Drug Category -> Depressants and Tranquilizers

LogP2.5

Collision Cross Section146.8 Å² [M+H]+ [CCS Type: TW; Method: Major Mix IMS/Tof Calibration Kit (Waters)]

Physicochemical properties

Melting point: 114 · 114-116°
Boiling point: 386.5 · 386.5±11.0 °C(Predicted)
Density: 1.077 · 1.077±0.06 g/cm3(Predicted)
storage temp.: 2 · 2-8°C
solubility: Chloroform (Slightly), Methanol (Slightly)
form: Solid
pka: 14.44 · 14.44±0.10(Predicted)
color: White to Off-White
InChI: InChI=1S/C12H14N2/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)
InChIKey: RHDJRPPFURBGLQ-UHFFFAOYSA-N
SMILES: CC1=C(C=CC=C1C)CC2=CN=CN2
FDA UNII: 7 N8K34P2XH · 7N8K34P2XH
NACRES: 21 · NA.21
Toxicity: 50 i.v · LD50 i.v. in mice: 35 mg/kg (Karjalayne, Kurkela)

Safety & regulation

Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.

Safety data

Toxicity: LD50 i.v. in mice: 35 mg/kg (Karjalayne, Kurkela)

Chemistry & industry

Pharmacology

ATC CodeQN - Nervous system

MeSH Pharmacological Classification · 3 items

Compounds capable of relieving pain without the loss of CONSCIOUSNESS.

Drugs used to induce drowsiness or sleep or to reduce psychological excitement or anxiety.

Compounds that bind to and activate ADRENERGIC ALPHA-2 RECEPTORS.

Cellular LocationsMembrane

Applications

UsesAnalgesic (veterinary); sedative-hypnotic.

UsesDetomidine is a α-Adrenoceptor agonist with sedative and analgesic activity. Sedative.

Suppliers53 total

陕西缔都医药有限责任公司029-81124775 17791530730 · [email protected]

上海沛灵生物科技有限公司13127581762 13127581762 · [email protected]

济南百隆化学有限公司[email protected] · [email protected]

武汉英诺医药科技有限公司+86-027-59232304 15387063101 · [email protected]

广州隽沐生物科技股份有限公司020-36607679; 13502246435 · [email protected]

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Compound notes

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