Gyki 52895

HCID 3539CAS 114460-08-1

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Grundinformationen

Standard-SMILES: CC1Cc2cc3c(cc2C(c2ccc(N)cc2)=NN1)OCO3
InChIKey: AQTITSBNGSVQNZ-UHFFFAOYSA-N
Summenformel: C17H17N3O2
Durchschnittliche Molmasse: 295,34 g/mol
Monoisotopische Masse: 295,13207679

Namen und Bezeichner

Bevorzugter Name: Gyki 52895
IUPAC: 4-(8-methyl-8,9-dihydro-7H-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-5-yl)aniline
Englischer Name: 1-(4-Aminophenyl)-4-methyl-7,8-methylenedioxy-3.4-dihydro-5H-2,3-benzodiazepine
Summenformel: C17H17N3O2
Molmasse: 295.34

Namen und Synonyme

GYKI 52895869360-93-0RefChem:1086350DTXSID401053810113-927-1114460-08-14-(8-Methyl-8,9-dihydro-7H-[1,3]dioxolo[4',5':4,5]benzo[1,2-d][1,2]diazepin-5-yl)anilineGYKI-52895H7KSE29GCH1-(4-Aminophenyl)-4-methyl-7,8-methylenedioxy-3,4-dihydro-5H-2,3-benzodiazepine4-(8-methyl-8,9-dihydro-7h-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-5-yl)aniline4-(8,9-Dihydro-8-methyl-7H-1,3-dioxolo(4,5-h)(2,3)benzodiazepin-5-yl)benzenamine

Weitere Namen anzeigen

1-(4-Aminophenyl)-4-methyl-7,8-methylenedioxy-3.4-dihydro-5H-2,3-benzodiazepine

GYKI52895Benzenamine, 4-(8,9-dihydro-8-methyl-7H-1,3-dioxolo(4,5-h)(2,3)benzodiazepin-5-yl)-7H-1,3-Dioxolo[4,5-h][2,3]benzodiazepine, benzenamine deriv.4-(8,9-Dihydro-8-methyl-7H-1,3-dioxolo[4,5-h][2,3]benzodiazepin-5-yl)benzenamineBenzenamine, 4-(8,9-dihydro-8-methyl-7H-1,3-dioxolo[4,5-h][2,3]benzodiazepin-5-yl)-AQTITSBNGSVQNZ-UHFFFAOYSA-NUNII-H7KSE29GCHLopac0_000562

Datenbank-Bezeichner

CAS: 114460-08-1、869360-93-0
PubChem CID: 3539
DTXSID: DTXSID80921385
ChEMBL: CHEMBL1256984
ChEBI: CHEBI:79613
UNII: H7KSE29GCH
EC Number: 113-927-1
Nikkaji: J662.271B

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 3,3
Polarare Oberfläche (TPSA): 68,9 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 5
Frei drehbare Bindungen: 1
Schwere Atome: 22
Formalladung: 0
Komplexität: 434

Physikochemische Eigenschaften

Löslichkeit: ethanol: soluble
Aggregatzustand: solid
Farbe: white

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.