1-(Phenylmethyl)-2,5-pyrrolidinedione

HCID 95241

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Basic information

CAS: 2142-06-5
Standard SMILES: O=C1CCC(=O)N1Cc1ccccc1
InChIKey: IONNJVQITCVNHK-UHFFFAOYSA-N
Molecular formula: C11H11NO2
Average molar mass: 189.21 g/mol
Monoisotopic mass: 189.07897859

Names & identifiers

Preferred name: 1-(Phenylmethyl)-2,5-pyrrolidinedione
IUPAC: 1-benzylpyrrolidine-2,5-dione
English name: 1-benzylpyrrolidine-2,5-dione
Molecular formula: C11H11NO2
Molecular weight: 189.21

Names & synonyms

2142-06-52,5-Pyrrolidinedione, 1-(phenylmethyl)-1-(Phenylmethyl)-2,5-pyrrolidinedioneDTXSID00175686RefChem:1054742DTXCID10981771-benzylpyrrolidine-2,5-dioneN-BenzylsuccinimideMFCD005168341-Benzyl-2,5-pyrrolidinedioneSuccinimide, N-benzyl-BRN 0144476

Show more names

AI3-029761-Benzyl-2,5-pyrrolidinedione #AS-19784Y10623N-Phenylmethyl succinimide1-(Phenylmethyl)-2,5-pyrrolidinedione; N-Benzylsuccinimide; NSC 25140; N-Benzyl-succinimideNSC251401-Benzyl-2

Database identifiers

CAS: 2142-06-5
PubChem CID: 95241
DTXSID: DTXSID00175686
ChEMBL: CHEMBL376592
EC Number: 159-557-4
Nikkaji: J849.155K

Properties

Computed structural properties

XLogP: 0.6
Topological polar surface area: 37.4 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 2
Heavy atoms: 14
Formal charge: 0
Complexity: 228

Physicochemical properties

Melting point: 103 °C · 103°C
Boiling point: 324.47 °C · 324.47°C (rough estimate)
Density: 1.1596 · 1.1596 (rough estimate)
refractive index: 1.5012 · 1.5012 (estimate)
storage temp.: Sealed in dry,Room Temperature
solubility: soluble in Chloroform, Methanol
form: Oil
pka: -1.37 · -1.37±0.20(Predicted)
color: Colorless
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 280 · P280-P261-P312-P304+P340-P305+P351+P338-P301+P330
HS Code: 2933998090 · 2933998090
Toxicity: 50 · mouse,LD50,intraperitoneal,> 400mg/kg (400mg/kg),Archives Internationales de Pharmacodynamie et de Therapie. Vol. 173, Pg. 115, 1968.

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

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

P264, P270, P301+P317, P330, 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%)

Safety data

hs_code: 2933998090
Toxicity: mouse,LD50,intraperitoneal,> 400mg/kg (400mg/kg),Archives Internationales de Pharmacodynamie et de Therapie. Vol. 173, Pg. 115, 1968.
Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H302-H315-H319-H335
Precautionary statements: P280-P261-P312-P304+P340-P305+P351+P338-P301+P330

Chemistry & industry

Applications · 1 item

Uses1-Benzyl-2,5-pyrrolidinedione is an intermediate in synthesizing 2,3,4,10-Tetrahydro-1H-indolo[2,3-b][1,8]naphthyridin-2-ol (T294270), a derivative of 6,7,8,9-Tetrahydro-7-hydroxy-5-methyl-3-phenyl-pyrido[3’,2’:4,5]imidazo[1,2-a]pyrimidinium Chloride (H957770), a carcinogen used in the study of intestinal bacteria metabolism. Created through the heat processing of food.