CAS 6843-49-8 5-Methyl-5-phenylhydantoin (HCID 93043)

基本情報

CAS: 6843-49-8
標準SMILES: CC1(c2ccccc2)NC(=O)NC1=O
InChIKey: JNGWGQUYLVSFND-UHFFFAOYSA-N
分子式: C10H10N2O2
平均分子量: 190.2 g/mol
単同位体質量: 190.07422757

名称と識別子

優先名称: 5-Methyl-5-phenylhydantoin
IUPAC: 5-methyl-5-phenylimidazolidine-2,4-dione
現地名: 5-メチル-5-フェニルイミダゾリジン-2,4-ジオン
英語名: 5-METHYL-5-PHENYLHYDANTOIN
分子式: C10H10N2O2
分子量: 190.2

名称と別名

5-Methyl-5-phenylhydantoin6843-49-85-Methyl-5-phenylimidazolidine-2,4-dioneHydantoin, 5-methyl-5-phenyl-2,4-Imidazolidinedione, 5-methyl-5-phenyl-AI3-03732NSC-14839R5C75HK8E7DTXSID201311373RefChem:103161DTXCID701012198229-928-6

名称をさらに表示

5-メチル-5-フェニル-2,4-イミダゾリジンジオン5-メチル-5-フェニルイミダゾリジン-2,4-ジオン5-メチル-5-フェニルヒダントイン5‐メチル‐5‐フェニルヒダントインフェンアミドン代謝産物MPID標準品ASTEC® CHIROBIOTIC®用キラル試験ミックス5-メチル-5-フェニルイミダゾリジン-2,4-ジオン標準品cb1664NSC 14839MPID Standard5-methyl-5-benzeneHydantoin Impurity 19Chiral Test Mix for Astec5-methyl-5-phenyl-hydantoiHydantoin, 5-methyl-5-phenyl.5-Methyl-5-phenylhydantoin,99%

MFCD000052655-Methyl-5-phenyl-2,4-imidazolidinedioneEINECS 229-928-6Hydantoin, 5-methyl-5-phenyl- (6CI,7CI,8CI); 5-Methyl-5-phenyl-2,4-imidazolidinedione; (+/-)-5-Methyl-5-phenylhydantoin; 5-Methyl-5-phenylhydantoin; 5-Methyl-5-phenylimidazolidine-2,4-dione; NSC 148392, 5-methyl-5-phenyl-Oprea1_423715SCHEMBL542865orb3029311

データベース識別子

CAS: 6843-49-8
PubChem CID: 93043
DTXSID: DTXSID201311373
ChEMBL: CHEMBL3546317
UNII: R5C75HK8E7
EC Number: 229-928-6
Nikkaji: J103.873G

物性

構造計算による物性

XLogP: 1
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: 14
形式電荷: 0
複雑度: 271

実験および物理化学的性質

Kovats Retention Index1866；1866

物理化学的性質

融点: 199 · 199-201 °C (lit.)
沸点: 325.7 °C · 325.7°C (rough estimate)
比重(密度): 1.2167 · 1.2167 (rough estimate)
屈折率: 1.63 · 1.6300 (estimate)
闪点: 9 ℃ · 9℃
貯蔵温度: 2 · Inert atmosphere,2-8°C
溶解性: DMSO（微量）、エタノール（微量）、メタノール（微量）
外見: 結晶性粉末
酸解離定数(Pka): 8.6 · 8.60±0.10(Predicted)
色: 白い
InChI: InChI=1S/C10H10N2O2/c1-10(7-5-3-2-4-6-7)8(13)11-9(14)12-10/h2-6H,1H3,(H2,11,12,13,14)
InChIKey: JNGWGQUYLVSFND-UHFFFAOYSA-N
SMILES: C1(=O)NC(C)(C2=CC=CC=C2)C(=O)N1

化学的性質

化学的特性white crystalline powder

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]

P264, P264+P265, P270, P280, P301+P317, P305+P351+P338, P330, P337+P317, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 41 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

危険有害性情報

Regulatory InformationCommission Regulation No 844/2012

Hazard Classes and CategoriesAcute Tox. 4 (100%)；Eye Irrit. 2A (100%)

法規制情報

Regulatory InformationCommission Regulation No 844/2012

安全データ

wgk: 3
rtecs: MU2625500
ridadr: UN1230 - class 3 - PG 2 - Methanol, solution
毒性: LD50 subcutaneous in mouse: 560mg/kg
hs_code: 29332100
risk_code: 22-36
hazard_code: Xn
safety_code: 24/25-26

化学と産業

応用分野

用途有機合成原料。

使用5-Methyl-5-phenylhydantoin is a reactant for synthesis of beta-amino alcohols as inhibitors of anti-tubercular target N-acetyltransferase, chlorohydantoins and specific MMP inhibitors.