Ecadotril

Base Information

• Chemical Name: Ecadotril
• CAS No.: 112573-73-6
• Molecular Formula: C21H23 N O4 S
• Molecular Weight: 385.51
• UNII: 6XSR933SRK
• DSSTox Substance ID: DTXSID40861036
• Nikkaji Number: J291.384D
• Wikipedia: Ecadotril
• Wikidata: Q5332138
• NCI Thesaurus Code: C75238
• Pharos Ligand ID: CJNGB7RK2MNL
• ChEMBL ID: CHEMBL1516410
• Mol file: 112573-73-6.mol

Synonyms:acetorphan;acetorphan, (R)-isomer;acetorphan, (S)-isomer;ecadotril;N-(3-acetylmercapto-2-benzylpropanoyl)glycine benzyl ester;racecadotril;retorphan;sinorphan

Chemical Property of Ecadotril

Chemical Property:

• Vapor Pressure: 3.34E-13mmHg at 25°C
• Melting Point: 71°
• Boiling Point: 574.5°Cat760mmHg
• Flash Point: 301.2°C
• PSA: 101.26000
• Density: 1.206g/cm³
• LogP: 3.82490
• Storage Temp.: -20°C Freezer
• Solubility.: Chloroform (Slightly), Methanol (Slightly)
• XLogP3: 3.3
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 11
• Exact Mass: 385.13477939
• Heavy Atom Count: 27
• Complexity: 485

Purity/Quality:

98%min ^*data from raw suppliers

Sinorphan ^*data from reagent suppliers

Safty Information:

• Pictogram(s): A poison.
• Hazard Codes: A poison.

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(=O)SCC(CC1=CC=CC=C1)C(=O)NCC(=O)OCC2=CC=CC=C2
• Isomeric SMILES: CC(=O)SC[C@@H](CC1=CC=CC=C1)C(=O)NCC(=O)OCC2=CC=CC=C2
• Uses: Sinorphan is an inhibitor of angiotensin-converting enzyme and neutral endopeptidase.