(2R)-2-[(R)-2-ethoxyphenoxy(phenyl)methyl]morpholine methanesulfonic acid hydrate

• ChemBase ID: 154165
• Molecular Formular: C20H29NO7S
• Molecular Mass: 427.51176
• Monoisotopic Mass: 427.16647327
• SMILES: CCOc1ccccc1O[C@H](c1ccccc1)[C@H]1CNCCO1.CS(=O)(=O)O.O
• Canonical SMILES: CS(=O)(=O)O.CCOc1ccccc1O[C@H](c1ccccc1)[C@@H]1OCCNC1.O
• InChI: InChI=1S/C19H23NO3.CH4O3S.H2O/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);1H2/t18-,19-;;/m1../s1
• InChIKey: SZPHEVAYLIVGRC-BAMQSBMESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-[(R)-2-ethoxyphenoxy(phenyl)methyl]morpholine methanesulfonic acid hydrate
• IUPAC Traditional name: methanesulfonic acid reboxetine hydrate
• Synonyms: (2R)-rel-2-[(R)-(2-Ethoxyphenoxy)phenylmethyl]morpholine; Edronax; Vestra; Reboxetine mesylate hydrate

Database IDs

• CAS Number: 98769-84-7(anhydrous)
• MDL Number: MFCD11046031
• PubChem SID: 24724592; 162248304
• PubChem CID: 16079002

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9233303
• LogD (pH = 7.4): 2.6492774
• Log P: 3.2758145
• Molar Refractivity: 89.4849 cm^3
• Polarizability: 35.656822 Å^3
• Polar Surface Area: 39.72 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: H2O: >5 mg/mL at ≤60 °C
• Apperance: white to tan solid

Safety Information

• Storage Condition: desiccated
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: >96% (HPLC)
• Shipped in: wet ice
• Empirical Formula (Hill Notation): C19H23NO3 · CH3SO3H · xH2O

DETAILS

Sigma Aldrich - R6527

Biochem/physiol Actions
Reboxetine mesylate hydrate is a selective noradrenaline uptake inhibitor.