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Chemical structure of Desmethyl ferroquine

GC39373

Desmethyl ferroquine

Also known as 7-chloro-N-[[2-(methylaminomethyl)cyclopenta-1,4-dien-1-yl]methyl]quinolin-4-amine;cyclopenta-1,3-diene;iron(2+)

Desmethyl ferroquine (SSR97213) is the active and major metabolite of Ferroquine

ChemicalCAS903546-18-9MW419.73FormulaC22H22ClFeN3
CAS number
903546-18-9
Molecular weight
419.73
Formula
C22H22ClFeN3
Solubility
DMSO： 2·5 mg/mL (5·96 mM); Water： ＜ 0·1 mg/mL (insoluble)
InChIKey
AKDMMOAFGKYNKP-UHFFFAOYSA-N
Catalogue number
GC39373
Brand
GLPBIO
Computed properties PubChem CID 146048063 · TPSA 37 Ų · H-bond donors 2 · H-bond acceptors 5
TPSA
37 Ų
H-bond donors
2
H-bond acceptors
5
Rotatable bonds
5
Heavy atoms
27

SMILES CNCC1=C(C=C[CH-]1)CNC2=C3C=CC(=CC3=NC=C2)Cl.[CH-]1C=CC=C1.[Fe+2]

Computed descriptors from PubChem (CID 146048063), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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Documents
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