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Chemical structure of Amoscanate

GC62839

Amoscanate

Also known as 4-isothiocyanato-N-(4-nitrophenyl)aniline

Amoscanate (cgp4540) is phenyl isothiocyanate in which the hydrogen at the para-position has been replaced by a 4-nitroanilinyl group

ChemicalCAS100990-46-3MW271.29FormulaC13H9N3O2S
CAS number
100990-46-3
Molecular weight
271.29
Formula
C13H9N3O2S
Solubility
DMSO : 50 mg/mL (184·30 mM; Need ultrasonic)
InChIKey
DKVNAGXPRSYHLB-UHFFFAOYSA-N
Catalogue number
GC62839
Brand
GLPBIO
Computed properties PubChem CID 33488 · XLogP 5.2 · TPSA 102 Ų · H-bond donors 1
XLogP
5.2
TPSA
102 Ų
H-bond donors
1
H-bond acceptors
5
Rotatable bonds
3
Heavy atoms
19

SMILES C1=CC(=CC=C1NC2=CC=C(C=C2)[N+](=O)[O-])N=C=S

Computed descriptors from PubChem (CID 33488), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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