chempirical

Reboxetine mesylate

C20H27NO6SCAS 98769-84-7409.50 g/mol

Open in Covalent MOL file
OOHNOSOOOH
EtherSecondary amineSulfonic acid

Properties

Molecular formula
C20H27NO6S
Molar mass
409.50 g/mol
Exact mass
409.1559 Da
Melting point
148.4–149.1 °C
logP
2.70Crippen estimate
Polar surface area
94.1 Ų
H-bond donors / acceptors
2 / 6
Rotatable bonds
6
Stereocentres
S, Sin SMILES atom order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
98769-84-7
SMILES
CCOc1ccccc1O[C@@H](c1ccccc1)[C@@H]1CNCCO1.CS(=O)(=O)O
InChIKey
CGTZMJIMMUNLQD-QLJMZTSGNA-N
InChI
InChI=1/C19H23NO3.CH4O3S/c1-2-21-16-10-6-7-11-17(16)23-19(15-8-4-3-5-9-15)18-14-20-12-13-22-18;1-5(2,3)4/h3-11,18-20H,2,12-14H2,1H3;1H3,(H,2,3,4)/t18-,19-;/s2

Weigh it out

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

Names and synonyms

10 names
  • Morpholine, 2-[(R)-(2-ethoxyphenoxy)phenylmethyl]-, (2R)-rel-, methanesulfonate (1:1)
  • Morpholine, 2-[(2-ethoxyphenoxy)phenylmethyl]-, (R*,R*)-(±)-, methanesulfonate
  • Morpholine, 2-[(R)-(2-ethoxyphenoxy)phenylmethyl]-, (2R)-rel-, methanesulfonate
  • FCE 20124
  • PNU 155950E
  • Edronax
  • Davedax
  • PNU 155905E
  • (±) Reboxetine mesylate
  • Reboxetine mesilate

Work with Reboxetine 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 Reboxetine71620-89-8Free base Dihydroergotamine mesylate6190-39-2Salt Doxazosin mesylate77883-43-3Salt Benztropine mesylate132-17-2Salt Bromocriptine mesylate22260-51-1Salt Deferoxamine mesylate138-14-7Salt Tricaine methanesulfonate886-86-2Salt Almitrine bismesylate29608-49-9Salt Gabexate mesilate56974-61-9Salt Imatinib mesylate220127-57-1Salt Pergolide mesylate66104-23-2Salt

Similar compounds

1,2-Diethoxybenzene2050-46-634 % similar 1-(2-Ethoxyphenyl)piperazine13339-01-031 % similar Ethyl 3-phenylglycidate121-39-131 % similar 1-(2-Bromoethoxy)-2-ethoxybenzene3259-03-830 % similar 2-Ethoxyphenol94-71-330 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook