8-Azaspiro(4.5)decane-7,9-dione

HCID 136843CAS 1075-89-4

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Grundinformationen

Standard-SMILES: O=C1CC2(CCCC2)CC(=O)N1
InChIKey: YRTHJMQKDCXPAY-UHFFFAOYSA-N
Summenformel: C9H13NO2
Durchschnittliche Molmasse: 167,2 g/mol
Monoisotopische Masse: 167,09462866

Überblick

structure in first source

Namen und Bezeichner

Bevorzugter Name: 8-Azaspiro(4.5)decane-7,9-dione
IUPAC: 8-azaspiro[4.5]decane-7,9-dione
Englischer Name: 3,3-Tetramethyleneglutarimide
Summenformel: C9H13NO2
Molmasse: 167.21

Namen und Synonyme

8-Azaspiro[4.5]decane-7,9-dione1075-89-43,3-TetramethyleneglutarimideDTXSID10576168-azaspiro(4.5)decane-7,9-dioneVVJ9W0K7W1NSC-400092DTXCID2031405RefChem:90834427-770-4600-836-1Buspirone EP Impurity K

Weitere Namen anzeigen

TETRAMETHYLENE GLUTARIMIDEAZA-898-102%NSC 400092IMPURITY-KBUSPIRON?KCompound Fr14035LABOTEST-BB LT002331421,1-cyclopentanedlacetimide

1,1-CyclopentanediacetimideMFCD000238714,4-Tetramethyleneglutarimide3-Spirocyclopentaneglutarimide8-azaspiro[4,5]decane-7,9-dioneazaspirodecanedioneNSC4000928-Aza-spiro[4.5]decane-7,9-dione

Datenbank-Bezeichner

CAS: 1075-89-4
PubChem CID: 136843
DTXSID: DTXSID1057616
ChEMBL: CHEMBL3560272
UNII: VVJ9W0K7W1
EC Number: 427-770-4、600-836-1
Nikkaji: J441.107B

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1
Polarare Oberfläche (TPSA): 46,2 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 0
Schwere Atome: 12
Formalladung: 0
Komplexität: 211

Physikochemische Eigenschaften

Schmelzpunkt: 153 · 153-155 °C
Siedepunkt: 295.79 °C · 295.79°C (rough estimate)
Dichte: 1.1222 · 1.1222 (rough estimate)
Brechungsindex: 1.476 · 1.4760 (estimate)
storage temp.: Sealed in dry,Room Temperature
Löslichkeit: Chloroform (Slightly), Methanol (Slightly)
pka: 11.71 · 11.71±0.20(Predicted)
Aggregatzustand: powder to crystal
Farbe: White to Almost white
BRN: 383702 · 383702
Major Application: pharmaceutical (small molecule)
InChI: InChI=1S/C9H13NO2/c11-7-5-9(3-1-2-4-9)6-8(12)10-7/h1-6H2,(H,10,11,12)
InChIKey: YRTHJMQKDCXPAY-UHFFFAOYSA-N
SMILES: C1C2(CC(=O)NC(=O)C2)CCC1
CAS Datenbank: 1075 · 1075-89-4(CAS DataBase Reference)
NIST chemische Informationen: 1 · 1,1-Cyclopentanediacetimide(1075-89-4)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 6 Einträge

Danger

H301: Toxic if swallowed [Danger Acute toxicity, oral]

P264, P270, P273, P301+P316, P321, P330, P391, P405, and P501 (click each P-code to see the statement)

Danger

H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]

P264, P270, P273, P301+P316, P321, P330, P391, P405, and P501 (click each P-code to see the statement)

Gefahrenhinweise

Regulatory InformationStatus: Active Update: 16-04-2009 https://echa.europa.eu/registration-dossier/-/registered-dossier/1076

Hazard Classes and Categories · 4 Einträge

Acute Tox. 3 (100%)

Acute toxicity - category 3

Acute Tox. 3 *

Sicherheitsdaten

wgk: WGK 3
ridadr: UN 2811 6.1 / PGIII
hs_code: 29251995
risk_code: 28
hazard_code: T+
safety_code: 45-36/37/39
hazard_class: 6.1
packing_group: III
Speicherklasse: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
Hazard Classifications: Acute Tox. 3 OralAquatic Chronic 2