5-Ethyl-5-methylhydantoin

HCID 82162

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Basic information

CAS: 5394-36-5
Standard SMILES: CCC1(C)NC(=O)NC1=O
InChIKey: VSJRBQDMBFFHMC-UHFFFAOYSA-N
Molecular formula: C6H10N2O2
Average molar mass: 142.16 g/mol
Monoisotopic mass: 142.07422756

Overview

a chiral active phramaceutical ingredient

Names & identifiers

Preferred name: 5-Ethyl-5-methylhydantoin
IUPAC: 5-ethyl-5-methylimidazolidine-2,4-dione
English name: 5-Ethyl-5-methylimidazolidine-2,4-dione
Molecular formula: C6H10N2O2
Molecular weight: 142.16

Names & synonyms

5-Ethyl-5-methylhydantoin5394-36-55-Methyl-5-ethylhydantoinMethylethylhydantoin2,4-Imidazolidinedione, 5-ethyl-5-methyl-DTXSID90413689434G2C47PNSC-1020DTXCID7021368RefChem:102571226-402-85-Ethyl-5-methylimidazolidine-2,4-dione

Show more names

5-Methyl-5-ethyl-2,4-imidazolidinedione

16820-12-5Hydantoin, 5-ethyl-5-methyl-NSC 1020MFCD00022402EINECS 226-402-8BRN 0081952UNII-9434G2C47PT11

Database identifiers

CAS: 5394-36-5
PubChem CID: 82162
DTXSID: DTXSID9041368
ChEMBL: CHEMBL3186277
UNII: 9434G2C47P
EC Number: 226-402-8
Nikkaji: J49.457G

Properties

Computed structural properties

XLogP: 0.2
Topological polar surface area: 58.2 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 2
Rotatable bonds: 1
Heavy atoms: 10
Formal charge: 0
Complexity: 190

Experimental & physicochemical properties

Physical DescriptionLarge Crystals; Liquid

Collision Cross Section129.7 Å² [M-H]- [CCS Type: DT; Buffer gas: N2; Ionization: ESI-; Dataset: TOXCAST; Source Identifier: DTXSID9041368]

Physicochemical properties

Melting point: 144 · 144-150 ºC
Density: 1.095 · 1.095±0.06 g/cm3(Predicted)
storage temp.: 2 · 2-8°C
pka: 8.93 · 8.93±0.10(Predicted)
Appearance: White to off-white Solid
InChI: 1S/C6H10N2O2/c1-3-6(2)4(9)7-5(10)8-6/h3H2,1-2H3,(H2,7,8,9,10)
InChIKey: VSJRBQDMBFFHMC-UHFFFAOYSA-N
SMILES: CCC1(C)NC(=O)NC1=O
FDA UNII: 9434 G2C47P · 9434G2C47P
EPA Substance Registry System: 2 · 2,4-Imidazolidinedione, 5-ethyl-5-methyl- (5394-36-5)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302
Precautionary statements: 280 · P280-P305+P351+P338
Hazard Codes: Xn
Risk Statements: 22 · 22
WGK Germany: 3 · 3
RTECS: 2070000 · MU2070000
TSCA: TSCA listed
HS Code: 2933299090 · 2933299090
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 4 Oral · Acute Tox. 4 Oral
Toxicity: 50 subcutaneous · LD50 subcutaneous in mouse: 2gm/kg

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)

Aggregated GHS information provided per 40 reports by companies from 2 notifications to the ECHA C&L Inventory.

Hazard information

Regulatory Information · 2 items

Chemical: 2,4-Imidazolidinedione, 5-ethyl-5-methyl-

2,4-Imidazolidinedione, 5-ethyl-5-methyl- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 2,4-Imidazolidinedione, 5-ethyl-5-methyl- are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)

Other Safety InformationEvaluation - Chemicals that are unlikely to require further regulation to manage risks to environment

Hazard Classes and CategoriesAcute Tox. 4 (100%)