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Chemical structure of Tolcapone

GC17921

Tolcapone

Also known as (3,4-dihydroxy-5-nitrophenyl)-(4-methylphenyl)methanone

A reversible COMT inhibitor

ChemicalCAS134308-13-7MW273.24FormulaC14H11NO5
CAS number
134308-13-7
Molecular weight
273.24
Formula
C14H11NO5
Solubility
≥ 12mg/mL in DMSO, ≥ 5·78 mg/mL in EtOH with ultrasonic and warming
InChIKey
MIQPIUSUKVNLNT-UHFFFAOYSA-N
Catalogue number
GC17921
Brand
GLPBIO
Computed properties PubChem CID 4659569 · XLogP 3.3 · TPSA 103 Ų · H-bond donors 2
XLogP
3.3
TPSA
103 Ų
H-bond donors
2
H-bond acceptors
5
Rotatable bonds
2
Heavy atoms
20

SMILES CC1=CC=C(C=C1)C(=O)C2=CC(=C(C(=C2)O)O)[N+](=O)[O-]

Computed descriptors from PubChem (CID 4659569), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

Ordering in Israel

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Documents
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