Ondansetron

C₁₈H₁₉N₃OCAS 116002-70-1293.37 g/mol

Open in Covalent MOL file

Ketone

Properties

Molecular formula: C₁₈H₁₉N₃O
Molar mass: 293.37 g/mol
Exact mass: 293.1528 Da
Melting point: 231–232 °C
Water solubility: sparingly soluble
logP: 3.13Crippen estimate
Polar surface area: 39.8 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 2

Hazards

Danger

H301 Toxic if swallowed88.2% of notifiers
H315 Causes skin irritation64.7% of notifiers
H318 Causes serious eye damage11.8% of notifiers
H319 Causes serious eye irritation70.6% of notifiers
H335 May cause respiratory irritation64.7% of notifiers
H362 May cause harm to breast-fed children58.8% of notifiers
H400 Very toxic to aquatic life82.4% of notifiers
H410 Very toxic to aquatic life with long lasting effects82.4% of notifiers

Aggregated from 17 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P203, P260, P261, P263, P264, P264+P265, P270, P271, P273, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, P318, P319, P321, P330, P332+P317, P337+P317, P362+P364, P391, P403+P233, P405, P501

Identifiers

CAS number

116002-70-1

SMILES

Cc1nccn1CC1CCc2c(c3ccccc3n2C)C1=O

InChIKey

FELGMEQIXOGIFQ-UHFFFAOYSA-N

InChI

InChI=1S/C18H19N3O/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

Weigh it out

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

Names and synonyms

14 names · show all

4H-Carbazol-4-one, 1,2,3,9-tetrahydro-9-methyl-3-[(2-methyl-1H-imidazol-1-yl)methyl]-
1,2,3,9-Tetrahydro-9-methyl-3-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-carbazol-4-one
GR 38032
GR 38032X
Zofran
Zudan
Zophren
1,2,3,4-Tetrahydro-9-methyl-3-[(2-methyl-1H-imidazol-1-yl)methyl]-9H-carbazol-4-one
Ondanles
Setron
Yatrox
Bekinda
RHB 102
1,2,3,4-Tetrahydro-9-methyl-3-(2-methyl-1H-imidazol-1-ylmethyl)carbazol-4-one

Work with Ondansetron

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.

Ondansetron hydrochloride99614-01-4Salt Zofran103639-04-9Salt Ondansetron99614-02-5

Similar compounds

3-[(Dimethylamino)methyl]-1,2,3,9-tetrahydro-9-methyl-4H-carbazol-4-one hydrochloride99614-70-755 % similar 1,2,3,9-Tetrahydro-9-methyl-4H-carbazol-4-one27387-31-141 % similar 2,3,4,5-Tetrahydro-5-methyl-1H-pyrido[4,3-b]indol-1-one122852-75-938 % similar Alosetron122852-42-038 % similar Alosetron hydrochloride122852-69-136 % similar 1-Benzyl-2-methylimidazole13750-62-436 % similar 1,2-Dimethyl-1H-indole-3-carboxylic acid20357-15-733 % similar 3-(2-Methyl-1H-imidazol-1-yl)propanoic acid24647-62-933 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook