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Chemical structure of Nebicapone

GC65175

Nebicapone

Also known as 1-(3,4-dihydroxy-5-nitrophenyl)-2-phenylethanone

Nebicapone (BIA 3-202), a reversible catechol-O-methyltransferase (COMT) inhibitor, is mainly metabolized by glucuronidation

ChemicalCAS274925-86-9MW273.24FormulaC14H11NO5
CAS number
274925-86-9
Molecular weight
273.24
Formula
C14H11NO5
Solubility
DMSO ： ≥ 100 mg/mL (365·98 mM)
InChIKey
MRFOLGFFTUGAEB-UHFFFAOYSA-N
Catalogue number
GC65175
Brand
GLPBIO
Computed properties PubChem CID 9838389 · XLogP 2.9 · TPSA 103 Ų · H-bond donors 2
XLogP
2.9
TPSA
103 Ų
H-bond donors
2
H-bond acceptors
5
Rotatable bonds
3
Heavy atoms
20

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

Computed descriptors from PubChem (CID 9838389), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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