Safinamide mesylate

C₁₈H₂₃FN₂O₅SCAS 202825-46-5398.45 g/mol

Open in Covalent MOL file

Aryl halide Ether Secondary amine Sulfonic acid

Properties

Molecular formula: C₁₈H₂₃FN₂O₅S
Molar mass: 398.45 g/mol
Exact mass: 398.1312 Da
logP: 2.92Crippen estimate
Polar surface area: 119.7 Å²
H-bond donors / acceptors: 4 / 5
Rotatable bonds: 7
Stereocentres: Sin SMILES atom order

Hazards

Danger

H301 Toxic if swallowed90.5% of notifiers
H318 Causes serious eye damage90.5% of notifiers
H400 Very toxic to aquatic life90.5% of notifiers

Aggregated from 42 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

202825-46-5

SMILES

CS(=O)(=O)O.C[C@H](NCc1ccc(OCc2cccc(F)c2)cc1)C(=N)O

InChIKey

YKOCHIUQOBQIAC-YDALLXLXSA-N

InChI

InChI=1S/C17H19FN2O2.CH4O3S/c1-12(17(19)21)20-10-13-5-7-16(8-6-13)22-11-14-3-2-4-15(18)9-14;1-5(2,3)4/h2-9,12,20H,10-11H2,1H3,(H2,19,21);1H3,(H,2,3,4)/t12-;/m0./s1

Weigh it out

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

Names and synonyms

9 names

Propanamide, 2-[[[4-[(3-fluorophenyl)methoxy]phenyl]methyl]amino]-, (2S)-, methanesulfonate (1:1)
Propanamide, 2-[[[4-[(3-fluorophenyl)methoxy]phenyl]methyl]amino]-, (S)-, monomethanesulfonate
Propanamide, 2-[[[4-[(3-fluorophenyl)methoxy]phenyl]methyl]amino]-, (2S)-, monomethanesulfonate
PNU 151774E
NW 1015
(S)-2-[[4-[(3-Fluorobenzyl)oxy]benzyl]amino]propanamide methanesulfonate
Safinamide methanesulfonate
EMD 1195686 mesylate
Xadago

Work with Safinamide mesylate

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.

Methanesulfonic acid75-75-2Free acid Safinamide133865-89-1Free base Dihydroergotamine mesylate6190-39-2Salt Doxazosin mesylate77883-43-3Salt Deferoxamine mesylate138-14-7Salt Benztropine mesylate132-17-2Salt Tricaine methanesulfonate886-86-2Salt Bromocriptine mesylate22260-51-1Salt Almitrine bismesylate29608-49-9Salt Gabexate mesilate56974-61-9Salt Imatinib mesylate220127-57-1Salt Phentolamine methanesulfonate65-28-1Salt

Similar compounds

4-[(3-Fluorophenyl)methoxy]benzaldehyde66742-57-239 % similar 1-Fluoro-4-(phenylmethoxy)benzene370-78-531 % similar 1-[4-[(4-Fluorophenyl)methoxy]phenyl]ethanone72293-96-031 % similar (4-(Phenylmethoxy)phenoxy)acetic acid38559-92-130 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook