Dexmedetomidine

C₁₃H₁₆N₂CAS 113775-47-6200.29 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₁₃H₁₆N₂
Molar mass: 200.29 g/mol
Exact mass: 200.1313 Da
logP: 3.18Crippen estimate
Polar surface area: 28.7 Å²
H-bond donors / acceptors: 1 / 1
Rotatable bonds: 2
Stereocentres: Sin SMILES atom order

Hazards

Danger

H317 May cause an allergic skin reaction66.7% of notifiers
H360 May damage fertility or the unborn child66.7% of notifiers
H370 Causes damage to organs33.3% of notifiers
H373 May causes damage to organs through prolonged or repeated exposure66.7% of notifiers

Aggregated from 3 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P203, P260, P261, P264, P270, P272, P280, P302+P352, P308+P316, P318, P319, P321, P333+P317, P362+P364, P405, P501

Identifiers

CAS number

113775-47-6

SMILES

Cc1cccc([C@H](C)c2cnc[nH]2)c1C

InChIKey

CUHVIMMYOGQXCV-NSHDSACASA-N

InChI

InChI=1S/C13H16N2/c1-9-5-4-6-12(10(9)2)11(3)13-7-14-8-15-13/h4-8,11H,1-3H3,(H,14,15)/t11-/m0/s1

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

9 names

1H-Imidazole, 5-[(1S)-1-(2,3-dimethylphenyl)ethyl]-
1H-Imidazole, 4-[1-(2,3-dimethylphenyl)ethyl]-, (S)-
1H-Imidazole, 4-[(1S)-1-(2,3-dimethylphenyl)ethyl]-
5-[(1S)-1-(2,3-Dimethylphenyl)ethyl]-1H-imidazole
MPV 1440
(+)-Medetomidine
d-Medetomidine
(S)-Medetomidine
1H-Imidazole 5-[(1S)-1-(2,3-dimethylphenyl)ethyl]-

Work with Dexmedetomidine

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Medetomidine106807-72-1Stereo not defined Medetomidine86347-14-0Stereo not defined Dexmedetomidine hydrochloride145108-58-3Salt Medetomidine hydrochloride86347-15-1Salt, stereo not defined 4-[(1R)-1-(2,3-Dimethylphenyl)ethyl]-1H-imidazole monohydrochloride190000-46-5Salt, enantiomer

Similar compounds

Detomidine76631-46-447 % similar 1-(1-Chloroethyl)-2,3-dimethylbenzene60907-88-244 % similar Detomidine hydrochloride90038-01-044 % similar 1,2,3-Trimethylbenzene526-73-837 % similar 5-Methylpyrimidin-4-ol17758-52-033 % similar 1-Iodo-2,3-dimethylbenzene31599-60-733 % similar O-Cymene527-84-433 % similar 1-Bromo-2,3-dimethylbenzene576-23-833 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

3-(4-Piperidinyl)-1H-indole17403-09-7 5-(2-Methylpropyl)-1-phenyl-1H-pyrazole3191-86-4 (+-)-Tetrahydrozoline84-22-0

Elsewhere

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