2,3-Piperazinedione

HCID 72761

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Basic information

CAS: 13092-86-9
Standard SMILES: O=C1NCCNC1=O
InChIKey: JTHRRMFZHSDGNJ-UHFFFAOYSA-N
Molecular formula: C4H6N2O2
Average molar mass: 114.1 g/mol
Monoisotopic mass: 114.04292743

Names & identifiers

Preferred name: 2,3-Piperazinedione
IUPAC: piperazine-2,3-dione
English name: Piperazine-2,3-dione
Molecular formula: C4H6N2O2
Molecular weight: 114.1

Names & synonyms

piperazine-2,3-dione2,3-Piperazinedione13092-86-964DUD3CT57NSC-218330DTXSID20926970RefChem:442621DTXCID401355775632-629-72,3-DiketopiperazineMFCD00053421NSC218330

Show more names

ETHYLENEOXAMIDE2,3-DIOXOPIPERAZINEpiperazine-2,3-quinone2,3-Piperazinedione (8ci)(9ci)2,3-PIPERAZINEDIONE MONOHYDRATE

NSC 218330UNII-64DUD3CT57SCHEMBL31059SCHEMBL464927SCHEMBL2139246SCHEMBL297508281,4-diazaperhydroine-2,3-dioneJTHRRMFZHSDGNJ-UHFFFAOYSA-N

Database identifiers

CAS: 13092-86-9、29990-68-9
PubChem CID: 72761
DTXSID: DTXSID20926970
UNII: 64DUD3CT57
EC Number: 632-629-7

Properties

Computed structural properties

XLogP: -1
Topological polar surface area: 58.2 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 2
Rotatable bonds: 0
Heavy atoms: 8
Formal charge: 0
Complexity: 116

Physicochemical properties

Melting point: 285 °C · 285 °C (decomp)
Boiling point: 85 · 85-86 °C(Press: 76 Torr)
Density: 1.246 · 1.246±0.06 g/cm3(Predicted)
storage temp.: 2 · 2-8°C
solubility: DMSO (Slightly, Sonicated), Methanol (Slightly, Sonicated)
form: Solid
pka: 10.72 · 10.72±0.20(Predicted)
color: Off-White to Light Yellow
CAS DataBase Reference: 13092 · 13092-86-9(CAS DataBase Reference)
FDA UNII: 64 DUD3CT57 · 64DUD3CT57
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H317-H319-H335
Precautionary statements: 261 · P261-P280-P305+P351+P338
HS Code: 2933599590 · 2933599590

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]

P233, P260, P264+P265, P271, P280, P284, P304+P340, P305+P351+P338, P337+P317, P342+P316, P403, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 39 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 CategoriesEye Irrit. 2 (100%)

Safety data

hs_code: 2933599590
Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H315-H317-H319-H335
Precautionary statements: P261-P280-P305+P351+P338

Chemistry & industry

Applications

Uses2,3-Piperazinedione is a metabolite of Ketoconazole (K186000), a broad-spectrum antifungal drug that inhibits steroid synthetic pathways and is used to treat patients with seborrheic dermatitis.