1-Phenyl-1,3,8-triazaspiro(4,5)decan-4-on

1-Phenyl-1,3,8-triazaspiro(4.5)decan-4-one

HCID 70556CAS 1021-25-6

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Grundinformationen

Standard-SMILES: O=C1NCN(c2ccccc2)C12CCNCC2
InChIKey: HTQWGIHCFPWKAS-UHFFFAOYSA-N
Summenformel: C13H17N3O
Durchschnittliche Molmasse: 231,29 g/mol
Monoisotopische Masse: 231,13716216

Namen und Bezeichner

Bevorzugter Name: 1-Phenyl-1,3,8-triazaspiro(4.5)decan-4-one
IUPAC: 1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
Lokaler Name: 1-Phenyl-1,3,8-triazaspiro(4,5)decan-4-on
Englischer Name: 1-Phenyl-1,3,8-triazaspiro[4.5]decan-4-one
Summenformel: C13H17N3O
Molmasse: 231.29

Namen und Synonyme

1-Phenyl-1,3,8-triazaspiro[4.5]decan-4-one1021-25-6SpirodecanoneDTXSID001446351-Phenyl-1,3,8-triazaspiro(4.5)decan-4-oneRefChem:888842DTXCID1067126213-819-51-Phenyl-1,3,8-triaza-spiro[4.5]decan-4-one1,3,8-Triazaspiro[4.5]decan-4-one, 1-phenyl-MFCD00005977CHEMBL309711

Weitere Namen anzeigen

Fluspirilene Impurity 51-Phenyl-1,3,8-triazaspiro[4.5]decan-4-one,95%>=96.0% (HPLC)BML-280 intermediateLABOTEST-BB LT008475641-Phenyl-1,3,8-triazaspiro[4.5purum4-Oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane

1-Phenyl-1,3,8-triazaspiro[4,5]decan-4-one4-phenyl-2,4,8-triazaspiro[4.5]decan-1-one1-Phenyl-1,3,8-triazaspiro(4,5)decan-4-one1-Phenyl-1,3,8-triaza-spiro[4,5]decan-4-oneEINECS 213-819-5NSC 96918SPIPERONE_met034A1ABU

Datenbank-Bezeichner

CAS: 1021-25-6
PubChem CID: 70556
DTXSID: DTXSID00144635
ChEMBL: CHEMBL309711
EC Number: 213-819-5
Nikkaji: J217.144I

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 0,8
Polarare Oberfläche (TPSA): 44,4 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 1
Schwere Atome: 17
Formalladung: 0
Komplexität: 293

Experimentelle und physikochemische Eigenschaften

Collision Cross Section151.6 Å² [M+H]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]

Physikochemische Eigenschaften

Schmelzpunkt: 188 · 188-191 °C
Siedepunkt: 373.38 °C · 373.38°C (rough estimate)
Dichte: 1.0744 · 1.0744 (rough estimate)
Brechungsindex: 1.57 · 1.5700 (estimate)
storage temp.: Sealed in dry,Room Temperature
Löslichkeit: DMSO (Slightly), Methanol (Slightly)
pka: 15.08 · 15.08±0.20(Predicted)
Aggregatzustand: Solid
Farbe: White to Pale Beige
InChI: InChI=1S/C13H17N3O/c17-12-13(6-8-14-9-7-13)16(10-15-12)11-4-2-1-3-5-11/h1-5,14H,6-10H2,(H,15,17)
InChIKey: HTQWGIHCFPWKAS-UHFFFAOYSA-N
SMILES: N1(C2=CC=CC=C2)C2(CCNCC2)C(=O)NC1
CAS Datenbank: 1021 · 1021-25-6(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, 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 Information1,3,8-Triazaspiro4.5decan-4-one, 1-phenyl-: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesSkin Irrit. 2 (100%)