2-Azaspiro(4.5)decan-3-one

HCID 47457

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Grundinformationen

CAS: 64744-50-9
Standard-SMILES: O=C1CC2(CCCCC2)CN1
InChIKey: JAWPQJDOQPSNIQ-UHFFFAOYSA-N
Summenformel: C9H15NO
Durchschnittliche Molmasse: 153,22 g/mol
Monoisotopische Masse: 153,1153641

Überblick

2-Azaspiro[4.5]decan-3-one is an azaspiro compound.

Namen und Bezeichner

Bevorzugter Name: 2-Azaspiro(4.5)decan-3-one
IUPAC: 2-azaspiro[4.5]decan-3-one
Englischer Name: Gabapentin-lactam
Summenformel: C9H15NO
Molmasse: 153.22

Namen und Synonyme

2-azaspiro[4.5]decan-3-one64744-50-9Gabapentin-lactamGabapentin lactam2-Azaspiro(4.5)decan-3-one1-(Aminomethyl)cyclohexaneacetic acid lactam0IP6953295DTXSID40215070RefChem:909643DTXCID40137561451-630-14,4-Pentamethylene-2-pyrrolidinone

Weitere Namen anzeigen

Gabapentin Related Compound AforgabapentineGabapentin RC AGabapentin LactumGabapentin USP RC AGabapentin impurity A CRS

3,3-Pentamethylene-4-butyrolactamGabapentin EP Impurity A4,4-Pentamethylene-2-pyrrolidone3-Azaspiro[4.5]decan-2-oneMFCD00177938BRN 01195002-Aza-spiro[4.5]decan-3-one2-AZASPIRO(4,5)DECAN-3-ONE

Datenbank-Bezeichner

CAS: 64744-50-9
PubChem CID: 47457
DTXSID: DTXSID40215070
ChEMBL: CHEMBL3115477
ChEBI: CHEBI:182289
UNII: 0IP6953295
EC Number: 451-630-1
Nikkaji: J84.624D

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,5
Polarare Oberfläche (TPSA): 29,1 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 1
Frei drehbare Bindungen: 0
Schwere Atome: 11
Formalladung: 0
Komplexität: 170

Physikochemische Eigenschaften

Schmelzpunkt: 84 · 84-89 °C(lit.)
Siedepunkt: 181 °C · 181 °C / 13mmHg
Dichte: 1.05 · 1.05±0.1 g/cm3(Predicted)
storage temp.: 2 · 2-8°C
Löslichkeit: Soluble in DMSO (up to 40 mg/ml)
pka: 16.39 · 16.39±0.20(Predicted)
Aggregatzustand: solid
Farbe: White
Stabilität: 1 year · Stable for 1 year from date of purchase as supplied. Solutions in DMSO may be stored at -20°C for up to 2 months.
InChI: 1S/C9H15NO/c11-8-6-9(7-10-8)4-2-1-3-5-9/h1-7H2,(H,10,11)
InChIKey: JAWPQJDOQPSNIQ-UHFFFAOYSA-N
SMILES: O=C1CC2(CCCCC2)CN1
CAS Datenbank: 64744 · 64744-50-9(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

This chemical does not meet GHS hazard criteria for 33.3% (1 of 3) of reports.

Warning

H302 (33.3%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Regulatory InformationStatus: Active Update: 10-11-2008 https://echa.europa.eu/registration-dossier/-/registered-dossier/2599

Hazard Classes and CategoriesAcute Tox. 4 (33.3%)

Sicherheitsdaten

wgk: 3
hs_code: 29337900
RTECS-Nr.: CM0120000
safety_code: 22-24/25
hazard_class: IRRITANT
Speicherklasse: 11 - Combustible Solids

Chemie und Industrie

Anwendungen

VerwendenGabapentin-lactam reduces protein aggregates and improves motor performance in a transgenic mouse model of Huntington’s disease. It opens mitochondrial ATP-dependent potassium channels.