2-フェニル-4-(エトキシメチレン)オキサゾール-5(4H)-オン
Oxazolone
基本情報
- CAS
15646-46-5- 標準SMILES
CCO/C=C1\N=C(c2ccccc2)OC1=O- InChIKey
SJHPCNCNNSSLPL-NTMALXAHSA-N- 分子式
- C12H11NO3
- 平均分子量
- 217.22 g/mol
- 単同位体質量
- 217.07389321
概要
Immunologic adjuvant and sensitizing agent.
名称と識別子
- 優先名称
- Oxazolone
- IUPAC
- (4Z)-4-(ethoxymethylidene)-2-phenyl-1,3-oxazol-5-one
- 現地名
- 2-フェニル-4-(エトキシメチレン)オキサゾール-5(4H)-オン
- 英語名
- 4-Ethoxymethylene-2-phenyl-2-oxazolin-5-one
- 分子式
- C12H11NO3
- 分子量
- 217.22
名称と別名
Oxazolone15646-46-55(4H)-Oxazolone, 4-(ethoxymethylene)-2-phenyl-DTXSID10492253CLC92Z7WP4-Ethoxymethylene-2-phenyloxazolone2-Phenyl-4-(ethoxymethylene)oxazol-5-one4 Ethoxymethylene 2 phenyloxazoloneRefChem:857104DTXCID508100154-ETHOXYMETHYLENE-2-PHENYL-5-OXAZOLONE239-713-9
名称をさらに表示
2-フェニル-4-(エトキシメチレン)-2-オキサゾリン-5-オン2-フェニル-4-エトキシメチレンオキサゾール-5(4H)-オン2-フェニル-4-(エトキシメチレン)オキサゾール-5(4H)-オン4-エトキシメチレン-2-フェニルオキサゾール-5(4H)-オン4-(エトキシメチレン)-2-フェニル-2-オキサゾリン-5-オン4-エトキシメチレン-2-フェニル-2-オキサゾリン-5-オン4-(エトキシメチレン)-2-フェニルオキサゾール-5(4H)-オンオキサゾロンオキサゾロン【増感剤】(4E)-4-(エトキシメチレン)-2-フェニル-1,3-オキサゾール-5(4H)-オン4-エトキシメチレン-2-フェニルオキサゾリン-5-オン4-(エトキシメチリデン)-2-フェニル-4,5-ジヒドロ-1,3-オキサゾール-5-オン2-フェニル-4-(エトキシメチレン)-4,5-ジヒドロオキサゾール-5-オンAKOS BBS-00001130Oxazolone, 10 mM in DMSOOXAZOLONE SENSITIZING AGENT4-ETHOXYMETHYLENE2-PHENYLOXAZOL-5-ONEanalytical standard, for drug analysis4-EthoxyMethelene-2-phenyloxazolin-5-one4-ETHOXYMETHYLEN-2-PHENYL-2-OXAZOLIN-5-O4-ETHOXYMETHYLENE-2-PHENYL-2-OXAZOLIN- &
60777-96-04-Ethoxymethylene-2-phenyl-2-oxazolin-5-oneOxazolone (sensitizing agent)4-Ethoxymethylene-2-phenyloxazolin-5-one78IL0J7N72(4Z)-4-(ethoxymethylidene)-2-phenyl-1,3-oxazol-5-one(Z)-4-(ethoxymethylene)-2-phenyloxazol-5(4H)-oneUNII-78IL0J7N72
データベース識別子
- CAS
15646-46-5、60777-96-0- PubChem CID
- 1712094
- ChEMBL
CHEMBL3188911- UNII
- 78IL0J7N72
- EC Number
- 239-713-9
- Nikkaji
- J1.910.578D
物性
構造計算による物性
- XLogP
- 2.1
- 極性表面積
- 47.9 Ų
- 水素結合供与体数
- 0
- 水素結合受容体数
- 4
- 回転可能結合数
- 3
- 重原子数
- 16
- 形式電荷
- 0
- 複雑度
- 327
物理化学的性質
- 融点
- 94 · 94-96 °C (dec.)(lit.)
- 沸点
- 357.77 °C · 357.77°C (rough estimate)
- 比重(密度)
- 1.216 · 1.2160 (rough estimate)
- 屈折率
- 1.556 · 1.5560 (estimate)
- 貯蔵温度
- 2 · 2-8°C
- 酸解離定数(Pka)
- -2.59 · -2.59±0.20(Predicted)
- 外見
- Solid
- 色
- Gray to brown
- 水溶解度
- メタノール (50 mg/ml)、水 (一部) に可溶。
- BRN
- 163055 · 163055
- 主な用途
- 法医学と毒物学医薬品（低分子化合物）獣医
- InChI
- InChI=1S/C12H11NO3/c1-2-15-8-10-12(14)16-11(13-10)9-6-4-3-5-7-9/h3-8H,2H2,1H3
- InChIKey
- SJHPCNCNNSSLPL-UHFFFAOYSA-N
- SMILES
- O1C(=O)C(=COCC)N=C1C1=CC=CC=C1
- CAS データベース
- 15646 · 15646-46-5(CAS DataBase Reference)
化学的性質
化学的特性white to orange or pink powder
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
H317 (100%): May cause an allergic skin reaction [Warning Sensitization, Skin]
P261, P272, P280, P302+P352, P321, P333+P317, P362+P364, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 43 reports by companies from 2 notifications to the ECHA C&L Inventory.
危険有害性情報
Regulatory InformationChemical: 5(4H)Oxazolone, 4-(ethoxymethylene)-2-phenyl
Hazard Classes and CategoriesSkin Sens. 1 (100%)
安全データ
- wgk
- 3
- rtecs
- RQ5786250
- 毒性
- mouse,LD50,intravenous,56mg/kg (56mg/kg),U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#06780,
- hs_code
- 29349990
- risk_code
- 43
- hazard_code
- Xn
- safety_code
- 36
- hazard_class
- IRRITANT
- Hazard Classifications
- Skin Sens. 1
- ストレージクラス
- 11 - Combustible Solids
化学と産業
薬理情報
MeSH Pharmacological Classification
Substances that augment, stimulate, activate, potentiate, or modulate the immune response at either the cellular or humoral level. The classical agents (Freund's adjuvant, BCG, Corynebacterium parvum, et al.) contain bacterial antigens. Some are endogenous (e.g., histamine, interferon, transfer factor, tuftsin, interleukin-1). Their mode of action is either non-specific, resulting in increased immune responsiveness to a wide variety of antigens, or antigen-specific, i.e., affecting a restricted type of immune response to a narrow group of antigens. The therapeutic efficacy of many biological response modifiers is related to their antigen-specific immunoadjuvanticity.
応用分野
用途有機合成用試薬。
使用4-Ethoxymethylene-2-phenyl-2-oxazolin-5-one has been used as a haptenizing agent, which can induce an inflammatory reaction in adult zebrafish intestinal tissues and this can be used as a model for gene expression studies of the two forms of inflammatory bowel disease like Crohn′s disease and ulcerative colitis.
補足説明
定義ChEBI: A 1,3-oxazole compound having a phenyl substituent at the 2-position, an ethoxymethylene group at the 4-position, and an oxo group at the 5-position. It is a chemical allergen used for immunological experiments, particularly for experiments on delayed typ hypersensitivity.
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