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4-(8-Methyl-9H-1,3-dioxolo(4,5-H)(2,3)benzodiazepin-5-yl)benzenamine

HCID 3538
NotesReactions
Basic informationOverviewNames & identifiersPropertiesSafety & regulationChemistry & industryRelated reactionsCompound notes
Substructure searchFind similar structures

Basic information

CAS
102771-26-6
Standard SMILES
CC1=NN=C(c2ccc(N)cc2)c2cc3c(cc2C1)OCO3
InChIKey
LFBZZHVSGAHQPP-UHFFFAOYSA-N
Molecular formula
C17H15N3O2
Average molar mass
293.32 g/mol
Monoisotopic mass
293.11642672

Overview

GYKI 52466 is a benzodiazepine.

Names & identifiers

Preferred name
4-(8-Methyl-9H-1,3-dioxolo(4,5-H)(2,3)benzodiazepin-5-yl)benzenamine
IUPAC
4-(8-methyl-9H-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-5-yl)aniline
English name
Gyki 52466 hydrochloride
Molecular formula
C17H16ClN3O2
Molecular weight
329.78

Names & synonyms

Gyki-52466102771-26-6GYKI 524664-(8-Methyl-9H-1,3-dioxolo(4,5-h)(2,3)benzodiazepin-5-yl)benzenamineDTXSID40145500471V8NZ5X3Benzenamine, 4-(8-methyl-9H-1,3-dioxolo(4,5-h)(2,3)benzodiazepin-5-yl)-4-(8-Methyl-9H-1,3-dioxolo[4,5-h][2,3]benzodiazepin-5-yl)benzenamineBenzenamine, 4-(8-methyl-9H-1,3-dioxolo[4,5-h][2,3]benzodiazepin-5-yl)-RefChem:783294DTXCID8067991634-394-6
Show more names
4662466CS-813GYKI-5GYKI52GYKI 52Gyki HclGYKI52466HClGyki Hydrochloride
4-(8-methyl-9h-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-5-yl)aniline4-(8-methyl-9H-[1,3]dioxolo[4',5':4,5]benzo[1,2-d][1,2]diazepin-5-yl)anilineCHEMBL275006GYKI-2466GYKI52466A1AB5LFBZZHVSGAHQPP-UHFFFAOYSA-NUNII-471V8NZ5X3

Database identifiers

CAS
102771-26-6
PubChem CID
3538
DTXSID
DTXSID40145500
ChEMBL
CHEMBL275006
ChEBI
CHEBI:79560
UNII
471V8NZ5X3
EC Number
634-394-6
Nikkaji
J347.048B

Properties

Computed structural properties

XLogP
2.3
Topological polar surface area
69.2 Ų
Hydrogen bond donors
1
Hydrogen bond acceptors
5
Rotatable bonds
1
Heavy atoms
22
Formal charge
0
Complexity
482

Physicochemical properties

Boiling point
472.8 · 472.8±45.0 °C(Predicted)
Density
1.39 · 1.39
storage temp.
Desiccate at RT
solubility
0.39 mg/mL · DMSO: 0.39 mg/mL
form
solid
pka
8.14 · 8.14±0.20(Predicted)
color
yellow
EWG's Food Scores
1 · 1
FDA UNII
471 V8NZ5X3 · 471V8NZ5X3
Symbol(GHS)
7 · GHS07
Signal word
Warning
Hazard statements
335 · H335-H319-H315
Precautionary statements
264 · P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362
Hazard Codes
Xi
Risk Statements
36 · 36/37/38
Safety Statements
22 · 22-26-36
WGK Germany
3 · 3

Safety & regulation

Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.

GHS classification

GHS Classification · 4 items

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 38 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

wgk
3
risk_code
36/37/38
Signal word
Warning
Symbol(GHS)
GHS07
hazard_code
Xi
safety_code
22-26-36
Hazard statements
H335-H319-H315
Precautionary statements
P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362

Chemistry & industry

Pharmacology

MeSH Pharmacological Classification · 4 items

Drugs used to prevent SEIZURES or reduce their severity.

A heterogeneous group of drugs used to produce muscle relaxation, excepting the neuromuscular blocking agents. They have their primary clinical and therapeutic uses in the treatment of muscle spasm and immobility associated with strains, sprains, and injuries of the back and, to a lesser degree, injuries to the neck. They have been used also for the treatment of a variety of clinical conditions that have in common only the presence of skeletal muscle hyperactivity, for example, the muscle spasms that can occur in MULTIPLE SCLEROSIS. (From Smith and Reynard, Textbook of Pharmacology, 1991, p358)

Drugs that bind to but do not activate excitatory amino acid receptors, thereby blocking the actions of agonists.

Drugs intended to prevent damage to the brain or spinal cord from ischemia, stroke, convulsions, or trauma. Some must be administered before the event, but others may be effective for some time after. They act by a variety of mechanisms, but often directly or indirectly minimize the damage produced by endogenous excitatory amino acids.

Applications

Uses4-(8-Methyl-9H-1,3-dioxolo[4,5-h][2,3]benzodiazepin-5-yl)benzenamine is a non-competitive AMPA receptor antagonist and was found to have therapeutic potential for cocaine addiction treatment.

Suppliers25 total

Career Henan Chemica Co+86-0371-86658258 +86-13203830695 · [email protected]
武汉英诺医药科技有限公司+86-027-59232304 15387063101 · [email protected]
Aladdin Scientific[email protected]
LGM Pharma1-(800)-881-8210 · [email protected]
武汉易泰科技有限公司上海分公司18930552037 · [email protected]
欧利希(湖北)医药科技有限公司17316404525 17316404525 · [email protected]
MedBio脉铂医药021-69568360 18916172912 · [email protected]
上海瀚香生物科技有限公司177-54423994 17754423994 · [email protected]
AdooQ BioScience, LLC+1 (866) 930-6790 · [email protected]
金瓯生物医药(南京)有限公司13000000000 · [email protected]
上海陶素生化科技有限公司021-33632979 · [email protected]
上海寰川实业有限公司021-61478794 · [email protected]
南京百鑫德诺生物科技有限公司025-58849295 · [email protected]
上海陶术生物科技股份有限公司+1-781-999-5354; +1-00000000000 · [email protected]
安耐吉化学&3A(安徽泽升科技股份有限公司)400-0056266 · [email protected]
武汉多普乐生物医药有限公司+86-02787215551 19945035818 · [email protected]
上海陶术生物科技股份有限公司13564774135 · [email protected]
Cckinase, Inc.+1 (732)236-3202 · [email protected]
苏州爱玛特生物科技有限公司0512-56316828 400-867-5858;400-867-5858 · [email protected]
深圳聚合生化科技有限公司+86-400-002-6226 13028896684 · [email protected]
TargetMol中国(陶术生物)4008200310 15002144251 · [email protected]
济南思考化学有限公司0531-0000 · [email protected]
北京百灵威科技有限公司18210857532 18210857532 · [email protected]
HANGZHOU CLAP TECHNOLOGY CO.,LTD86-571-88216897,88216896 13588875226 · [email protected]
南京世洲生物科技有限公司025-85560043 15850508050 · [email protected]

Additional notes

DefinitionChEBI: GYKI 52466 is a benzodiazepine.

Related reactions

55 records
New reaction record
HRID 96137 reaction equation
HRID 96137As reactantTraining data from https://doi.org/10.1039/C8SC04228D (2/10)
HRID 291686 reaction equation
HRID 291686As reactantTraining data from https://doi.org/10.1039/C8SC04228D (8/10)
HRID 295527 reaction equation
HRID 295527As reactantTraining data from https://doi.org/10.1039/C8SC04228D (8/10)
HRID 299244 reaction equation
HRID 299244As reactantTraining data from https://doi.org/10.1039/C8SC04228D (8/10)
HRID 440280 reaction equation
HRID 440280As reactantuspto-grants-1996_05
HRID 440281 reaction equation
HRID 440281As reactantuspto-grants-1996_05
HRID 440282 reaction equation
HRID 440282As reactantuspto-grants-1996_05
HRID 440283 reaction equation
HRID 440283As reactantuspto-grants-1996_05
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Compound notes

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On this pageBasic informationOverviewNames & identifiersPropertiesSafety & regulationChemistry & industryRelated reactionsCompound notes