CAS 73942-87-7 1,3-Dihydro-7,8-dimethoxy-2H-3-benzazepin-2-one (HCID 1482373)

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Basic information

CAS: 73942-87-7
Standard SMILES: COc1cc2c(cc1OC)CC(=O)NC=C2
InChIKey: CPNZASIAJKSBBH-UHFFFAOYSA-N
Molecular formula: C12H13NO3
Average molar mass: 219.24 g/mol
Monoisotopic mass: 219.08954328

Overview

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

Names & identifiers

Preferred name: 1,3-Dihydro-7,8-dimethoxy-2H-3-benzazepin-2-one
IUPAC: 7,8-dimethoxy-1,3-dihydro-3-benzazepin-2-one
English name: 7,8-Dimethoxy-1,3-dihydro-2H-3-benzazepin-2-one
Molecular formula: C12H13NO3
Molecular weight: 219.24

Names & synonyms

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

Show more names

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

Database identifiers

CAS

Properties

Computed structural properties

XLogP: 1.2
Topological polar surface area: 47.6 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 2
Heavy atoms: 16
Formal charge: 0
Complexity: 290

Experimental & physicochemical properties

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

Physicochemical properties

Melting point: 244 to · 244.0 to 248.0 °C
Boiling point: 455.8 · 455.8±45.0 °C(Predicted)
Density: 1.167 · 1.167
storage temp.: Sealed in dry,Room Temperature
solubility: Chloroform (Slightly), DMSO (Slightly)
form: Solid
pka: 13.29 · 13.29±0.20(Predicted)
color: 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

Safety & regulation

GHS classification

GHS Classification · 6 items

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]

Hazard information

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

Hazard Classes and CategoriesSkin Irrit. 2 (28.6%)

Safety data

hs_code: 2914390090
Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H412
REACH Registrations: Active
Precautionary statements: P273-P501

Chemistry & industry

Applications

Uses7,8-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.