Nitecapone
Grundinformationen
- CAS
116313-94-1- Standard-SMILES
CC(=O)C(=Cc1cc(O)c(O)c([N+](=O)[O-])c1)C(C)=O- InChIKey
UPMRZALMHVUCIN-UHFFFAOYSA-N- Summenformel
- C12H11NO6
- Durchschnittliche Molmasse
- 265,22 g/mol
- Monoisotopische Masse
- 265,05863707
Überblick
Nitecapone is a hydroxycinnamic acid.
Namen und Bezeichner
- Bevorzugter Name
- Nitecapone
- IUPAC
- 3-[(3,4-dihydroxy-5-nitrophenyl)methylidene]pentane-2,4-dione
- Englischer Name
- Nitecapone
- Summenformel
- C12H11NO6
- Molmasse
- 265.22
Namen und Synonyme
Nitecapone116313-94-1NitecaponaNitecaponumOR-4623-[(3,4-dihydroxy-5-nitrophenyl)methylidene]pentane-2,4-dioneOR462DTXSID8015134798BS7224983-((3,4-dihydroxy-5-nitrophenyl)methylidene)pentane-2,4-dione3-(3,4-dihydroxy-5-nitrobenzylidine)-2,4-pentanedioneRefChem:166018
Weitere Namen anzeigen
Nitecapone (OR-462)Nitecapone, 10 mM in DMSO3-(3,4-dihydroxy-5-nitrobenzylidene)pentane-2,5-dione3-[(3,4-Dihydroxy-5-nitrophenyl)methylene]-2,4-pentanedioneGSH,Nitecapone,glutathione,OR-462,Inhibitor,ROS,Parkinson,COMT,OR 462,inhibit,OR462,allodynia
DTXCID90738383-(3,4-dihydroxy-5-nitrobenzylidene)pentane-2,4-dioneNitecapone [INN]Nitecapona [INN-Spanish]OR 4623-(3,4-Dihydroxy-5-nitrobenzylidene)-2,4-pentanedione2,4-Pentanedione, 3-[(3,4-dihydroxy-5-nitrophenyl)methylene]-Nitecapone (INN)
Datenbank-Bezeichner
- CAS
116313-94-1- PubChem CID
- 5464105
- DTXSID
DTXSID80151347- ChEMBL
CHEMBL167055- ChEBI
CHEBI:166596- UNII
- 98BS722498
- EC Number
- 802-638-2
- Nikkaji
- J227.994K
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 1,2
- Polarare Oberfläche (TPSA)
- 120 Ų
- H-Brücken-Donoren
- 2
- H-Brücken-Akzeptoren
- 6
- Frei drehbare Bindungen
- 3
- Schwere Atome
- 19
- Formalladung
- 0
- Komplexität
- 408
Experimentelle und physikochemische Eigenschaften
LogP1.21
Physikochemische Eigenschaften
- Schmelzpunkt
- 171 · 171-173°C
- Siedepunkt
- 495.3 · 495.3±45.0 °C(Predicted)
- Dichte
- 1.451 · 1.451±0.06 g/cm3(Predicted)
- storage temp.
- -20 °C · Sealed in dry,Store in freezer, under -20°C
- Löslichkeit
- 15 mg/mL, · DMSO: soluble15mg/mL, clear
- pka
- 5.6 · 5.60±0.50(Predicted)
- Aggregatzustand
- powder
- Farbe
- white to beige
- InChI
- 1S/C12H11NO6/c1-6(14)9(7(2)15)3-8-4-10(13(18)19)12(17)11(16)5-8/h3-5,16-17H,1-2H3
- InChIKey
- UPMRZALMHVUCIN-UHFFFAOYSA-N
- SMILES
- [N+](=O)([O-])c1c(c(cc(c1)C=C(C(=O)C)C(=O)C)O)O
Sicherheit und Regulatorisches
Sicherheitsangaben dienen nur zur Orientierung und ersetzen weder das Sicherheitsdatenblatt (SDB) des Lieferanten noch geltende Vorschriften oder eine fachliche Bewertung.
GHS-Klassifizierung
GHS Classification
Danger
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]
P264, P270, P301+P316, P321, P330, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory.
Gefahrenhinweise
Hazard Classes and CategoriesAcute Tox. 3 (100%)
Sicherheitsdaten
- wgk
- 3
- ridadr
- UN 2811 6.1 / PGIII
- risk_code
- 25
- Toxizität
- mouse,LD50,intraperitoneal,507mg/kg (507mg/kg),Pharmacology and Toxicology Vol. 69, Pg. 64, 1991.
- hazard_code
- T
- safety_code
- 45
- Speicherklasse
- 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
- Hazard Classifications
- Acute Tox. 3 Oral
Chemie und Industrie
Pharmakologische Informationen
MeSH Pharmacological Classification
Various agents with different action mechanisms used to treat or ameliorate PEPTIC ULCER or irritation of the gastrointestinal tract. This has included ANTIBIOTICS to treat HELICOBACTER INFECTIONS; HISTAMINE H2 ANTAGONISTS to reduce GASTRIC ACID secretion; and ANTACIDS for symptomatic relief.
Naturally occurring or synthetic substances that inhibit or retard oxidation reactions. They counteract the damaging effects of oxidation in animal tissues.
Compounds or agents that combine with an enzyme in such a manner as to prevent the normal substrate-enzyme combination and the catalytic reaction.
Compounds and drugs that inhibit or block the activity of CATECHOL O-METHYLTRANSFERASE enzymes. Drugs in this class are used in management of central nervous system disorders such as PARKINSON DISEASE.
Anwendungen
VerwendenInhibitor for the treatment of Parkinson disease
Zugehörige Reaktionen
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