5-メチル-5-エチルヒダントイン

5-Ethyl-5-methylhydantoin

HCID 82162CAS 5394-36-5

部分構造検索類似構造を探す

基本情報

標準SMILES: CCC1(C)NC(=O)NC1=O
InChIKey: VSJRBQDMBFFHMC-UHFFFAOYSA-N
分子式: C6H10N2O2
平均分子量: 142.16 g/mol
単同位体質量: 142.07422756

概要

a chiral active phramaceutical ingredient

名称と識別子

優先名称: 5-Ethyl-5-methylhydantoin
IUPAC: 5-ethyl-5-methylimidazolidine-2,4-dione
現地名: 5-メチル-5-エチルヒダントイン
英語名: 5-Ethyl-5-methylimidazolidine-2,4-dione
分子式: C6H10N2O2
分子量: 142.16

名称と別名

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

名称をさらに表示

5-エチル-5-メチル-2,4-イミダゾリジンジオン5-エチル-5-メチルヒダントイン5-メチル-5-エチルヒダントイン5-エチル-5-メチルイミダゾリジン-2,4-ジオン5-メチル-5-エチル-2,4-イミダゾリジンジオン5-Methyl-5-ethyl-2,4-imidazolidinedione

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

データベース識別子

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

物性

構造計算による物性

XLogP: 0.2
極性表面積: 58.2 Å²
水素結合供与体数: 2
水素結合受容体数: 2
回転可能結合数: 1
重原子数: 10
形式電荷: 0
複雑度: 190

実験および物理化学的性質

Physical DescriptionLarge Crystals; Liquid

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

物理化学的性質

融点: 144 · 144-150 ºC
比重(密度): 1.095 · 1.095±0.06 g/cm3(Predicted)
貯蔵温度: 2 · 2-8°C
酸解離定数(Pka): 8.93 · 8.93±0.10(Predicted)
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
EPAの化学物質情報: 2 · 2,4-Imidazolidinedione, 5-ethyl-5-methyl- (5394-36-5)

安全と法規制

GHS分類

GHS Classification · 4 件

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.

危険有害性情報

Regulatory Information · 2 件

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%)