Reboxetine mesylate

C20H27NO6SCAS 98769-84-7409.50 g/mol

Open in Covalent MOL file
OOHNOSOOHO
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.

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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

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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 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

1,2-Diethoxybenzene2050-46-634 % similar 1-(2-Ethoxyphenyl)piperazine13339-01-031 % similar 3-Phenylpyrrolidine936-44-731 % 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

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