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(S,S)-Reboxetine

CAT: 0572-TRC-R142005-25MGSize: 25 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-R142005-25MGSize:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
98819-76-2
Synonyms
(S,S)-Reboxetine; Morpholine, 2-[(S)-(2-ethoxyphenoxy)phenylmethyl]-, (2S)- (9CI, ACI); (2S)-2-[(S)-(2-Ethoxyphenoxy)phenylmethyl]morpholine (ACI); Morpholine, 2-[(2-ethoxyphenoxy)phenylmethyl]-, [S-(R*,R*)]- (ZCI); (S,S)-(+)-Reboxetine; (S,S)-Reboxetine; Esreboxetine
Hazard Statement
No Data Available
Smiles
CCOc1ccccc1O[C@H]([C@@H]2CNCCO2)c3ccccc3
Molecular Formula
C19 H23 N O3
Molecular Weight
313.391
InChI
InChI=1S/C19H23NO3/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/h3-11,18-20H,2,12-14H2,1H3/t18-,19-/m0/s1
Additionnal Information
IUPAC name: (2S)-2-[(S)-(2-ethoxyphenoxy)-phenylmethyl]morpholine
Shipping Conditions
Room Temperature

Chemical Information

Esreboxetine

(2S)-2-[(S)-(2-ethoxyphenoxy)-phenylmethyl]morpholine is an aromatic ether.

CAS Number98819-76-2
PubChem CID65856
IUPAC Name(2S)-2-[(S)-(2-ethoxyphenoxy)-phenylmethyl]morpholine
Molecular FormulaC19H23NO3
Molecular Weight313.4
XLogP3
Topological Polar Surface Area39.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count6
Heavy Atom Count23
Formal Charge0
Complexity333
SMILES
CCOC1=CC=CC=C1O[C@H]([C@@H]2CNCCO2)C3=CC=CC=C3
InChI
InChI=1S/C19H23NO3/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/h3-11,18-20H,2,12-14H2,1H3/t18-,19-/m0/s1
InChIKey
CBQGYUDMJHNJBX-OALUTQOASA-N
Chemical Structure
2D Structure
2D structure of Esreboxetine
CAS: 98819-76-2
CID: 65856
Formula: C19H23NO3
MW: 313.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight313.4
XLogP33
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count6
Exact Mass313.16779360
Monoisotopic Mass313.16779360
Topological Polar Surface Area39.7 Ų
Heavy Atom Count23
Formal Charge0
Complexity333
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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