5-メチル-5-エチルヒダントイン
5-Ethyl-5-methylhydantoin
基本情報
- CAS
5394-36-5- 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
- 142.07422757
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 Ų
- 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 Ų [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
安全情報は参考情報です。供給元の安全データシート（SDS）、適用法令、専門家による評価に代わるものではありません。
GHS分類
GHS Classification
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
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%)
安全データ
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- MU2070000
- 毒性
- LD50 subcutaneous in mouse: 2gm/kg
- hs_code
- 2933290090
- risk_code
- 22
- hazard_code
- Xn
- Hazard Classifications
- Acute Tox. 4 Oral
- ストレージクラス
- 11 - Combustible Solids
化学と産業
用途と製造
U.S. Production2023: 1,000,000 - <8,500,000 lb
Consumer UsesNot Known or Reasonably Ascertainable
Industry UsesLaboratory chemicals
General Manufacturing Information
All Other Basic Organic Chemical Manufacturing
2,4-Imidazolidinedione, 5-ethyl-5-methyl-: ACTIVE
応用分野
使用Reactant for synthesis of nociceptin/orphanin FQ analogues
関連反応
9 件
化合物ノート
読み込み中…