1,3-Dihydro-7,8-dimethoxy-2H-3-benzazepin-2-one

HCID 1482373CAS 73942-87-7

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Grundinformationen

Standard-SMILES: COc1cc2c(cc1OC)CC(=O)NC=C2
InChIKey: CPNZASIAJKSBBH-UHFFFAOYSA-N
Summenformel: C12H13NO3
Durchschnittliche Molmasse: 219,24 g/mol
Monoisotopische Masse: 219,08954328

Überblick

7,8-dimethoxy-1,3-dihydro-3-benzazepin-2-one is a benzazepine.

Namen und Bezeichner

Bevorzugter Name: 1,3-Dihydro-7,8-dimethoxy-2H-3-benzazepin-2-one
IUPAC: 7,8-dimethoxy-1,3-dihydro-3-benzazepin-2-one
Englischer Name: 7,8-Dimethoxy-1,3-dihydro-2H-3-benzazepin-2-one
Summenformel: C12H13NO3
Molmasse: 219.24

Namen und Synonyme

1,3-Dihydro-7,8-dimethoxy-2H-3-benzazepin-2-oneRefChem:414473616-033-473942-87-77,8-dimethoxy-1,3-dihydro-2H-3-benzazepin-2-one7,8-dimethoxy-1,3-dihydro-3-benzazepin-2-one7,8-dimethoxy-1H-benzo[d]azepin-2(3H)-oneMFCD02091565Ivabradine Impurity 222H-3-Benzazepin-2-one, 1,3-dihydro-7,8-dimethoxy-Ivabradine Impurity 30HV3ZHP3F8A

Weitere Namen anzeigen

8-Dimethoxy-1Ivabradine Impurity 13Ivabradine Impurity 733-dihydro-2H-3-benzazepin-2-one7,8-dimethoxy-1,3-dihydro-1-benzazepin-2-one7,8-Dimethoxy-1H-benzo[d]azepin-2(3H)-one>1,3-Dihydro-7,8-dimethoxybenzo[d]azepin-2-one

7,8-dimethoxy-2,3-dihydro-1H-3-benzazepin-2-one7,8-dimethoxy-1,3-dihydro-2H-benzo[d]azepin-2-oneSCHEMBL333847DTXSID10363259CS-B1125STL373037SMR000336763EN300-51587

Datenbank-Bezeichner

CAS: 73942-87-7
PubChem CID: 1482373
DTXSID: DTXSID10363259
ChEMBL: CHEMBL1305093
ChEBI: CHEBI:109655
UNII: HV3ZHP3F8A
EC Number: 456-160-0、616-033-4
Nikkaji: J2.672.483J

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,2
Polarare Oberfläche (TPSA): 47,6 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 2
Schwere Atome: 16
Formalladung: 0
Komplexität: 290

Experimentelle und physikochemische Eigenschaften

Solubility>32.9 [ug/mL] (The mean of the results at pH 7.4)

Physikochemische Eigenschaften

Schmelzpunkt: 244 to · 244.0 to 248.0 °C
Siedepunkt: 455.8 · 455.8±45.0 °C(Predicted)
Dichte: 1.167 · 1.167
storage temp.: Sealed in dry,Room Temperature
Löslichkeit: Chloroform (Slightly), DMSO (Slightly)
Aggregatzustand: Solid
pka: 13.29 · 13.29±0.20(Predicted)
Farbe: Off-White to Pale Beige
InChI: InChI=1S/C12H13NO3/c1-15-10-5-8-3-4-13-12(14)7-9(8)6-11(10)16-2/h3-6H,7H2,1-2H3,(H,13,14)
InChIKey: CPNZASIAJKSBBH-UHFFFAOYSA-N
SMILES: N1C=CC2=CC(OC)=C(OC)C=C2CC1=O
LogP: 1.23 at · 1.23 at 23℃ and pH6.47
Oberflächenspannung: 71 mN/m · 71mN/m at 36.9mg/L and 19℃
CAS Datenbank: 73942 · 73942-87-7(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 6 Einträge

This chemical does not meet GHS hazard criteria for 14.3% (1 of 7) of reports.

Warning

H315 (28.6%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P273, 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 7 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

H412 (100%): Harmful to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]

Gefahrenhinweise

Regulatory InformationStatus: Active Update: 08-05-2014 https://echa.europa.eu/registration-dossier/-/registered-dossier/8045

Hazard Classes and CategoriesSkin Irrit. 2 (28.6%)

Sicherheitsdaten

hs_code: 2914390090

Chemie und Industrie

Anwendungen

Verwenden7,8-Dimethoxy-1,3-dihydro-2H-3-benzazepin-2-one is a substituted benzazepinonee derivative used in the preparation of bradycardic agents as well as isoform-selective f-current blockers.