Retorphan

CAT: 0926-MEA57372-02Size: 25 mgDry Ice: NoHazardous: No

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CAT#:0926-MEA57372-02Size:25 mg

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24/48H Stock Items & 2 to 6 Weeks non Stock Items.

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CAS Number

112573-72-5

MDL Number

MFCD00883025

Smiles

CCOC (=O) C1=CC (=C (C=C1) OCC2=CC=CC=C2F) Cl

Molecular Formula

C21H23NO4S

Molecular Weight

385.5 g/mol

Controlled

Chemical Information

Dexecadotril

prodrug of thiorphan

CAS Number	112573-72-5
PubChem CID	3086546
IUPAC Name	benzyl 2-[[(2R)-2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]acetate
Molecular Formula	C21H23NO4S
Molecular Weight	385.5
XLogP	3.3
Topological Polar Surface Area	97.8
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	11
Heavy Atom Count	27
Formal Charge	0
Complexity	485

SMILES

CC(=O)SC[C@H](CC1=CC=CC=C1)C(=O)NCC(=O)OCC2=CC=CC=C2

InChI

InChI=1S/C21H23NO4S/c1-16(23)27-15-19(12-17-8-4-2-5-9-17)21(25)22-13-20(24)26-14-18-10-6-3-7-11-18/h2-11,19H,12-15H2,1H3,(H,22,25)/t19-/m0/s1

InChIKey

ODUOJXZPIYUATO-IBGZPJMESA-N

Chemical Structure

2D Structure

CAS: 112573-72-5

CID: 3086546

Formula: C21H23NO4S

MW: 385.5

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	385.5
XLogP3	3.3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	11
Exact Mass	385.13477939
Monoisotopic Mass	385.13477939
Topological Polar Surface Area	97.8 Å²
Heavy Atom Count	27
Formal Charge	0
Complexity	485
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
TRC-R278500-50MG	Retorphan
TRC-R278502-100MG	Retorphan-d5