Basic information
- CAS
27182-43-0- Standard SMILES
O=c1[nH]nc2n1CCCCC2- InChIKey
LBVMECGJURCSOI-UHFFFAOYSA-N- Molecular formula
- C7H11N3O
- Average molar mass
- 153.18 g/mol
- Monoisotopic mass
- 153.09021198
Names & identifiers
- Preferred name
- 2H,3H,5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-one
- IUPAC
- 2,5,6,7,8,9-hexahydro-[1,2,4]triazolo[4,3-a]azepin-3-one
- English name
- 2,5,6,7,8,9-Hexahydro-3H-[1,2,4]triazolo[4,3-a]azepin-3-one
- Molecular formula
- C7H11N3O
- Molecular weight
- 153.18
Names & synonyms
2H,3H,5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-one2H,3H,5H,6H,7H,8H,9H-(1,2,4)triazolo(4,3-a)azepin-3-oneRefChem:484016824-947-127182-43-02,5,6,7,8,9-hexahydro-3H-[1,2,4]triazolo[4,3-a]azepin-3-one6,7,8,9-tetrahydro-2H-[1,2,4]triazolo[4,3-a]azepin-3(5H)-oneMFCD007293412,5,6,7,8,9-hexahydro-[1,2,4]triazolo[4,3-a]azepin-3-one6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ol3H-1,2,4-Triazolo[4,3-a]azepin-3-one, 2,5,6,7,8,9-hexahydro-5H,6H,7H,8H,9H-1,2,4-triazolo[4,3-a]azaperhydroepin-3-ol
Show more names
2,5,6,7,8,9-hexahydro-[1,2,4]triazolo[4,5-a]azepin-3-one2,5,6,7,8,9-hexahydro-3H-[1,2,4]triazolo[4,3-a]azepin-3-one(SALTDATA: FREE)
SMR000039184MLS000027725SCHEMBL3521506CHEMBL1407722DTXSID30349717LBVMECGJURCSOI-UHFFFAOYSA-NHMS1738B13HMS2337N17
Database identifiers
- CAS
27182-43-0- PubChem CID
- 658233
- DTXSID
DTXSID30349717- ChEMBL
CHEMBL1407722- EC Number
- 824-947-1
Properties
Computed structural properties
- XLogP
- 0.2
- Topological polar surface area
- 44.7 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 0
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 212
Physicochemical properties
- Melting point
- 182 · 182-183 °C(Solv: ethanol (64-17-5))
- Density
- 1.45 · 1.45±0.1 g/cm3(Predicted)
- pka
- 9.31 · 9.31±0.20(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H335-H319
- Precautionary statements
- 264 · P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362
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
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)
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%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H315-H335-H319
- Precautionary statements
- P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362
Chemistry & industry
Suppliers1 total
南京世洲生物科技有限公司025-85563444 15850508050 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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