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Esreboxetine succinate

CAT: 0013-GTR19195490-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19195490-01Size:25 mg
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Description
Esreboxetine succinate
CAS Number
635724-55-9
Smiles
OC (=O) CCC (O) =O.[H][C@]1 (CNCCO1) [C@H] (Oc1ccccc1OCC) c1ccccc1
Molecular Formula
C23H29NO7
Molecular Weight
431.485
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Esreboxetine Succinate

See also: Esreboxetine (has active moiety).

CAS Number635724-55-9
PubChem CID24754241
IUPAC Namebutanedioic acid;(2S)-2-[(S)-(2-ethoxyphenoxy)-phenylmethyl]morpholine
Molecular FormulaC23H29NO7
Molecular Weight431.5
Topological Polar Surface Area114
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count8
Rotatable Bond Count9
Heavy Atom Count31
Formal Charge0
Complexity425
SMILES
CCOC1=CC=CC=C1O[C@H]([C@@H]2CNCCO2)C3=CC=CC=C3.C(CC(=O)O)C(=O)O
InChI
InChI=1S/C19H23NO3.C4H6O4/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;5-3(6)1-2-4(7)8/h3-11,18-20H,2,12-14H2,1H3;1-2H2,(H,5,6)(H,7,8)/t18-,19-;/m0./s1
InChIKey
YXZTUOWIYOESGT-HLRBRJAUSA-N
Chemical Structure
2D Structure
2D structure of Esreboxetine Succinate
CAS: 635724-55-9
CID: 24754241
Formula: C23H29NO7
MW: 431.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight431.5
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count8
Rotatable Bond Count9
Exact Mass431.19440226
Monoisotopic Mass431.19440226
Topological Polar Surface Area114 Ų
Heavy Atom Count31
Formal Charge0
Complexity425
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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