5H-Dibenzo(d,f)(1,3)diazepine, 6-(hexahydro-1H-azepin-1-yl)-, compd.with ethanol supplier

Name
ethanol,6-(3,4,5,6-tetrahydro-2H-azepin-1-ium-1-yl)-7H-benzo[d][1,3]benzodiazepine
EINECS
CAS No. 2870-28-2
Density
Solubility
Melting Point
Formula C₂₁H₂₆N₃O
Boiling Point
Molecular Weight 336.4501
Flash Point
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms 6-(Hexahydro-1H-azepin-1-yl)-5H-dibenzo(d,f)(1,3)diazepine compd. with ethanol;5H-Dibenzo(d,f)(1,3)diazepine, 6-(hexahydro-1H-azepin-1-yl)-, compd. with ethanol;
PSA
LogP

5H-Dibenzo(d,f)(1,3)diazepine, 6-(hexahydro-1H-azepin-1-yl)-, compd.with ethanol Specification

The 5H-Dibenzo(d,f)(1,3)diazepine, 6-(hexahydro-1H-azepin-1-yl)-, compd.with ethanol, with the CAS registry number 2870-28-2, is also known as 6-(Hexahydro-1H-azepin-1-yl)-5H-dibenzo(d,f)(1,3)diazepine compd. with ethanol. This chemical's molecular formula is C₂₁H₂₆N₃O and molecular weight is 336.4501. Its IUPAC name is called ethanol; 6-(3,4,5,6-tetrahydro-2H-azepin-1-ium-1-yl)-7H-benzo[d][1,3]benzodiazepine. This chemical's classification code is Drug / Therapeutic Agent.

Physical properties of 5H-Dibenzo(d,f)(1,3)diazepine, 6-(hexahydro-1H-azepin-1-yl)-, compd.with ethanol: (1)H-Bond Donor: 2; (2)H-Bond Acceptor: 3; (3)Rotatable Bond Count: 1; (4)Exact Mass: 336.207587; (5)MonoIsotopic Mass: 336.207587; (6)Topological Polar Surface Area: 47.6; (7)Heavy Atom Count: 25; (8)Formal Charge: 1; (9)Complexity: 456; (10)Covalently-Bonded Unit Count: 2.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CCO.C1CCC=[N+](CC1)C2=NC3=CC=CC=C3C4=CC=CC=C4N2
(2)InChI: InChI=1S/C19H20N3.C2H6O/c1-2-8-14-22(13-7-1)19-20-17-11-5-3-9-15(17)16-10-4-6-12-18(16)21-19;1-2-3/h3-6,9-13H,1-2,7-8,14H2,(H,20,21);3H,2H2,1H3/q+1
(3)InChIKey: IDCQHGIACKVLCK-UHFFFAOYSA-N

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LD50	intraperitoneal	17500ug/kg (17.5mg/kg)	BEHAVIORAL: EXCITEMENT BEHAVIORAL: CHANGES IN MOTOR ACTIVITY (SPECIFIC ASSAY) BEHAVIORAL: AGGRESSION	Journal of Medicinal Chemistry. Vol. 7, Pg. 310, 1964.
mouse	LD50	oral	150mg/kg (150mg/kg)	BEHAVIORAL: EXCITEMENT BEHAVIORAL: CHANGES IN MOTOR ACTIVITY (SPECIFIC ASSAY) BEHAVIORAL: AGGRESSION	Journal of Medicinal Chemistry. Vol. 7, Pg. 310, 1964.

Product Name

ethanol,6-(3,4,5,6-tetrahydro-2H-azepin-1-ium-1-yl)-7H-benzo[d][1,3]benzodiazepine

5H-Dibenzo(d,f)(1,3)diazepine, 6-(hexahydro-1H-azepin-1-yl)-, compd.with ethanol Specification

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