Basic information
- CAS
114460-08-1- Standard SMILES
CC1Cc2cc3c(cc2C(c2ccc(N)cc2)=NN1)OCO3- InChIKey
AQTITSBNGSVQNZ-UHFFFAOYSA-N- Molecular formula
- C17H17N3O2
- Average molar mass
- 295.34 g/mol
- Monoisotopic mass
- 295.13207679
Names & identifiers
- Preferred name
- Gyki 52895
- IUPAC
- 4-(8-methyl-8,9-dihydro-7H-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-5-yl)aniline
- English name
- 1-(4-Aminophenyl)-4-methyl-7,8-methylenedioxy-3.4-dihydro-5H-2,3-benzodiazepine
- Molecular formula
- C17H17N3O2
- Molecular weight
- 295.34
Names & synonyms
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
Show more names
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
Database identifiers
- 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
Properties
Computed structural properties
- XLogP
- 3.3
- Topological polar surface area
- 68.9 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 1
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 434
Physicochemical properties
- solubility
- ethanol: soluble
- form
- solid
- color
- white
- Hazard Codes
- Xi
- Risk Statements
- 36 · 36/37/38
- Safety Statements
- 22 · 22-26-36
- WGK Germany
- 3 · 3
Safety & regulation
GHS classification
GHS Classification
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.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (100%)
Safety data
- wgk
- 3
- risk_code
- 36/37/38
- hazard_code
- Xi
- safety_code
- 22-26-36
Chemistry & industry
Suppliers3 total
Additional notes
DefinitionChEBI: GYKI 52895 is a member of benzodioxoles.
Related reactions
22 records
Compound notes
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