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Chemical structure of 5-HT3-In-1

GC31227

5-HT3-In-1

Also known as 5-amino-6-chloro-N-[[(2S)-1,4-diazabicyclo[2.2.2]octan-2-yl]methyl]-2,3-dihydro-1,4-benzodioxine-8-carboxamide

5-HT3-In-1 is extracted from patent EP0748807A1, compound example 8

ChemicalCAS186348-68-5MW352.82FormulaC16H21ClN4O3
CAS number
186348-68-5
Molecular weight
352.82
Formula
C16H21ClN4O3
Solubility
Soluble in DMSO
InChIKey
AUEDWHIROZUNGK-JTQLQIEISA-N
Catalogue number
GC31227
Brand
GLPBIO
Computed properties PubChem CID 129382169 · XLogP 0.6 · TPSA 80.1 Ų · H-bond donors 2
XLogP
0.6
TPSA
80.1 Ų
H-bond donors
2
H-bond acceptors
6
Rotatable bonds
3
Heavy atoms
24

SMILES C1CN2CCN1C[C@@H]2CNC(=O)C3=CC(=C(C4=C3OCCO4)N)Cl

Computed descriptors from PubChem (CID 129382169), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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