Fingolimod hydrochloride

C₁₉H₃₄ClNO₂CAS 162359-56-0343.94 g/mol

Open in Covalent MOL file

Alcohol Primary amine

Properties

Molecular formula: C₁₉H₃₄ClNO₂
Molar mass: 343.94 g/mol
Exact mass: 343.2278 Da
Melting point: 107–108 °C
logP: 3.63Crippen estimate
Polar surface area: 66.5 Å²
H-bond donors / acceptors: 3 / 3
Rotatable bonds: 12

Hazards

Warning

H315 Causes skin irritation83.5% of notifiers
H319 Causes serious eye irritation83.5% of notifiers
H335 May cause respiratory irritation82.6% of notifiers
H361 Suspected of damaging fertility or the unborn child11% of notifiers
H362 May cause harm to breast-fed children11% of notifiers
H412 Harmful to aquatic life with long lasting effects82.6% of notifiers

Aggregated from 109 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, P302+P352, P304+P340, P305+P351+P338, P318, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

162359-56-0

SMILES

CCCCCCCCc1ccc(CCC(N)(CO)CO)cc1.Cl

InChIKey

SWZTYAVBMYWFGS-UHFFFAOYSA-N

InChI

InChI=1S/C19H33NO2.ClH/c1-2-3-4-5-6-7-8-17-9-11-18(12-10-17)13-14-19(20,15-21)16-22;/h9-12,21-22H,2-8,13-16,20H2,1H3;1H

Weigh it out

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

Names and synonyms

7 names

1,3-Propanediol, 2-amino-2-[2-(4-octylphenyl)ethyl]-, hydrochloride (1:1)
1,3-Propanediol, 2-amino-2-[2-(4-octylphenyl)ethyl]-, hydrochloride
FTY 720
2-Amino-2-[2-(4-octylphenyl)ethyl]propane-1,3-diol hydrochloride
Gilenya
Imusera
2-Amino-[2-(4-octylphenyl)ethyl]-1,3-propanediol hydrochloride

Work with Fingolimod 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.

Fingolimod162359-55-9Free base

Similar compounds

1-Nonyl-4-phenol104-40-546 % similar 4-Dodecylaniline104-42-746 % similar 1-Bromo-4-dodecylbenzene126930-72-146 % similar 4-Octylbenzenamine16245-79-746 % similar 4-N-Octylphenol1806-26-446 % similar 4-N-Heptylphenol1987-50-446 % similar 1-(4-Bromophenyl)hexane23703-22-246 % similar 4-Hexylaniline33228-45-446 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook