Ondansetron hydrochloride

C₁₈H₂₀ClN₃OCAS 99614-01-4329.83 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₁₈H₂₀ClN₃O
Molar mass: 329.83 g/mol
Exact mass: 329.1295 Da
Melting point: 178.5–179.5 °C
logP: 3.55Crippen estimate
Polar surface area: 39.8 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 2

Hazards

Danger

H301 Toxic if swallowed98.8% of notifiers
H318 Causes serious eye damage98.8% of notifiers
H400 Very toxic to aquatic life98.8% of notifiers
H410 Very toxic to aquatic life with long lasting effects98.8% of notifiers

Aggregated from 82 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P264, P264+P265, P270, P273, P280, P301+P316, P305+P354+P338, P317, P321, P330, P391, P405, P501

Identifiers

CAS number

99614-01-4

SMILES

Cc1nccn1CC1CCc2c(c3ccccc3n2C)C1=O.Cl

InChIKey

MKBLHFILKIKSQM-UHFFFAOYSA-N

InChI

InChI=1S/C18H19N3O.ClH/c1-12-19-9-10-21(12)11-13-7-8-16-17(18(13)22)14-5-3-4-6-15(14)20(16)2;/h3-6,9-10,13H,7-8,11H2,1-2H3;1H

Weigh it out

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

Names and synonyms

8 names

4H-Carbazol-4-one, 1,2,3,9-tetrahydro-9-methyl-3-[(2-methyl-1H-imidazol-1-yl)methyl]-, hydrochloride (1:1)
4H-Carbazol-4-one, 1,2,3,9-tetrahydro-9-methyl-3-[(2-methyl-1H-imidazol-1-yl)methyl]-, monohydrochloride
GR 38032F
SN 307
NSC 665799
1,2,3,4-Tetrahydro-9-methyl-3-[(2-methyl-1H-imidazol-1-yl)methyl]-9H-carbazol-4-one hydrochloride
Osetron
Emeset

Work with Ondansetron hydrochloride

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.

Zofran103639-04-9Hydrate Ondansetron116002-70-1Free base Ondansetron99614-02-5Free base

Similar compounds

3-[(Dimethylamino)methyl]-1,2,3,9-tetrahydro-9-methyl-4H-carbazol-4-one hydrochloride99614-70-760 % similar Alosetron hydrochloride122852-69-140 % similar 1,2,3,9-Tetrahydro-9-methyl-4H-carbazol-4-one27387-31-139 % similar Ramosetron hydrochloride132907-72-337 % similar Alosetron122852-42-036 % similar 2,3,4,5-Tetrahydro-5-methyl-1H-pyrido[4,3-b]indol-1-one122852-75-936 % similar 1-Benzyl-2-methylimidazole13750-62-434 % similar 1,2-Dimethyl-1H-indole-3-carboxylic acid20357-15-732 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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