Semotiadil fumarate

Base Information

• Chemical Name: Semotiadil fumarate
• CAS No.: 116476-14-3
• Molecular Formula: C33H36N2O10S
• Molecular Weight: 652.71134
• UNII: 48E2Q389VX
• DSSTox Substance ID: DTXSID201034884
• Wikidata: Q27259134
• Mol file: 116476-14-3.mol

Synonyms:3,4-dihydro-2-(5-methoxy-2-(3-(N-methyl-N-(2-((3,4-methylenedioxy)phenoxy)ethyl)amino)propoxy)phenyl)-4-methyl-3-oxo-2H-1,4-benzothiazine;levosemotiadil;SA 3212;SA-3212;SD 3211;SD 3212;SD-3211;SD-3212;semotiadil;semotiadil fumarate;sesamodil;sesamodil fumarate

Chemical Property of Semotiadil fumarate

Chemical Property:

• Vapor Pressure: 5.23E-21mmHg at 25°C
• Melting Point: 134-135°
• Boiling Point: 727.3°Cat760mmHg
• Flash Point: 393.7°C
• PSA: 169.60000
• Density: g/cm³
• LogP: 4.79020
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 12
• Rotatable Bond Count: 13
• Exact Mass: 652.20906652
• Heavy Atom Count: 46
• Complexity: 880

Purity/Quality:

95%-98% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CN1C2=CC=CC=C2SC(C1=O)C3=C(C=CC(=C3)OC)OCCCN(C)CCOC4=CC5=C(C=C4)OCO5.C(=CC(=O)O)C(=O)O
• Isomeric SMILES: CN1C2=CC=CC=C2S[C@@H](C1=O)C3=C(C=CC(=C3)OC)OCCCN(C)CCOC4=CC5=C(C=C4)OCO5.C(=C/C(=O)O)\C(=O)O

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