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Chemical structure of Nepicastat (SYN-117) HCl

GC12596

Nepicastat (SYN-117) HCl

Also known as 4-(aminomethyl)-3-[(2S)-5,7-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl]-1H-imidazole-2-thione;hydrochloride

An inhibitor of dopamine β-hydroxylase

ChemicalCAS170151-24-3MW331.81FormulaC14H15F2N3S·HCl
CAS number
170151-24-3
Molecular weight
331.81
Formula
C14H15F2N3S·HCl
Solubility
≥ 16·6 mg/mL in DMSO
InChIKey
DIPDUAJWNBEVOY-PPHPATTJSA-N
Catalogue number
GC12596
Brand
GLPBIO
Computed properties PubChem CID 9840545 · TPSA 73.4 Ų · H-bond donors 3 · H-bond acceptors 4
TPSA
73.4 Ų
H-bond donors
3
H-bond acceptors
4
Rotatable bonds
2
Heavy atoms
21

SMILES C1CC2=C(C[C@H]1N3C(=CNC3=S)CN)C=C(C=C2F)F.Cl

Computed descriptors from PubChem (CID 9840545), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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