Alosetron hydrochloride

C₁₇H₁₉ClN₄OCAS 122852-69-1330.82 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₁₇H₁₉ClN₄O
Molar mass: 330.82 g/mol
Exact mass: 330.1247 Da
Melting point: 288–291 °C
Water solubility: 42 g/L
logP: 2.83Crippen estimate
Polar surface area: 53.9 Å²
H-bond donors / acceptors: 1 / 2
Rotatable bonds: 2

Hazards

Danger

H301 Toxic if swallowed100% of notifiers
H319 Causes serious eye irritation97.7% of notifiers
H412 Harmful to aquatic life with long lasting effects93% of notifiers

Aggregated from 43 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P264, P264+P265, P270, P273, P280, P301+P316, P305+P351+P338, P321, P330, P337+P317, P405, P501

Identifiers

CAS number

122852-69-1

SMILES

Cc1nc[nH]c1CN1CCc2c(c3ccccc3n2C)C1=O.Cl

InChIKey

FNYQZOVOVDSGJH-UHFFFAOYSA-N

InChI

InChI=1S/C17H18N4O.ClH/c1-11-13(19-10-18-11)9-21-8-7-15-16(17(21)22)12-5-3-4-6-14(12)20(15)2;/h3-6,10H,7-9H2,1-2H3,(H,18,19);1H

Weigh it out

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

Names and synonyms

3 names

1H-Pyrido[4,3-b]indol-1-one, 2,3,4,5-tetrahydro-5-methyl-2-[(4-methyl-1H-imidazol-5-yl)methyl]-, hydrochloride (1:1)
1H-Pyrido[4,3-b]indol-1-one, 2,3,4,5-tetrahydro-5-methyl-2-[(5-methyl-1H-imidazol-4-yl)methyl]-, monohydrochloride
GR 68755C

Work with Alosetron 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.

Alosetron122852-42-0Free base

Similar compounds

3-[(Dimethylamino)methyl]-1,2,3,9-tetrahydro-9-methyl-4H-carbazol-4-one hydrochloride99614-70-741 % similar Ondansetron hydrochloride99614-01-440 % similar 1,2,3,9-Tetrahydro-9-methyl-4H-carbazol-4-one27387-31-139 % similar Zofran103639-04-938 % similar Ramosetron hydrochloride132907-72-336 % similar Ondansetron116002-70-136 % similar Ondansetron99614-02-536 % similar 2,3,4,5-Tetrahydro-5-methyl-1H-pyrido[4,3-b]indol-1-one122852-75-935 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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