CAS 29520-88-5 Azepane-2,4-dione (HCID 20204020)

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Basic information

CAS: 29520-88-5
Standard SMILES: O=C1CCCNC(=O)C1
InChIKey: IRSLHFZTRANCOL-UHFFFAOYSA-N
Molecular formula: C6H9NO2
Average molar mass: 127.14 g/mol

Names & identifiers

Preferred name: Azepane-2,4-dione
IUPAC: azepane-2,4-dione
English name: azepane-2,4-dione
Molecular formula: C6H9NO2
Molecular weight: 127.14

Names & synonyms

Azepane-2,4-dione29520-88-5RefChem:560481983-162-31H-Azepine-2,4(3H,5H)-dione, dihydro-MFCD192170551H-Tetrahydro-Azepine-2,4-dione3-oxocaprolactam2,4-DioxohexahydroazepineSCHEMBL1555860IRSLHFZTRANCOL-UHFFFAOYSA-NEBA52088

Show more names

AKOS006347693CS-W022572DS-8327SB36431SY028878EN300-183426F12567F463697

Database identifiers

CAS: 29520-88-5
PubChem CID: 20204020
EC Number: 983-162-3
Nikkaji: J2.341.577A

Properties

Computed structural properties

XLogP: -0.5
Topological polar surface area: 46.2 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 0
Heavy atoms: 9
Formal charge: 0
Complexity: 142

Physicochemical properties

Boiling point: 357.7 · 357.7±35.0 °C(Predicted)
Density: 1.122 · 1.122±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
pka: 12.68 · 12.68±0.20(Predicted)

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, 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 CategoriesAcute Tox. 4 (100%)

Chemistry & industry

Applications · 1 item

UsesAzacycloheptan-2,4-dione can be used to prepare fused lactam derivatives having the following structure. These compounds exhibit antagonistic activity against serotonin 5-HT2A receptors and agonistic activity against serotonin 5-HT1A receptors, and can be used as drugs for the treatment of neuropsychiatric disorders.