基本情報
- CAS
13047-13-7- 標準SMILES
CC1(CO)CN(c2ccccc2)NC1=O- InChIKey
DSVIHYOAKPVFEH-UHFFFAOYSA-N- 分子式
- C11H14N2O2
- 平均分子量
- 206.24 g/mol
- 単同位体質量
- 206.10552769
名称と識別子
- 優先名称
- 4-(Hydroxymethyl)-4-methyl-1-phenylpyrazolidin-3-one
- IUPAC
- 4-(hydroxymethyl)-4-methyl-1-phenylpyrazolidin-3-one
- 現地名
- 4-(ヒドロキシメチル)-4-メチル-1-フェニルピラゾリジン-3-オン
- 英語名
- Dimezone S
- 分子式
- C11H14N2O2
- 分子量
- 206.24
名称と別名
13047-13-74-(Hydroxymethyl)-4-methyl-1-phenylpyrazolidin-3-oneDimezone S4-Hydroxymethyl-4-methyl-1-phenyl-3-pyrazolidone3-Pyrazolidinone, 4-(hydroxymethyl)-4-methyl-1-phenyl-DTXSID9044794EINECS 235-920-34-(Hydroxymethyl)-4-methyl-1-phenyl-3-pyrazolidinoneUNII-36N3HE0R0L36N3HE0R0L1-Phenyl-4-methyl-4-hydroxymethyl-3-pyrazolidoneJ35.502J
名称をさらに表示
1-フェニル-4-メチル-4-(ヒドロキシメチル)ピラゾリジン-3-オン4-(ヒドロキシメチル)-4-メチル-1-フェニルピラゾリジン-3-オン4-ヒドロキシメチル-4-メチル-1-フェニルピラゾリジン-3-オン4-(ヒドロキシメチル)-4-メチル-1-フェニル-3-ピラゾリジノン1-フェニル-4-(ヒドロキシメチル)-4-メチルピラゾリジン-3-オン4-ヒドロキシメチル-4-メチル-1-フェニル-3-ピラゾリドン4-ヒドロキシメチル-4-メチル-1-フエニル-3-ピラゾリドン4-ヒドロキシメチル-4-メチル-1-フェニル-3-ピラゾリドン, 95%DIMEZONSPHENIDONE SPYRAZOLIDONE STIMTEC-BB SBB003486LABOTEST-BB LT004537904-Hydroxymethyl-4-methyl-1-phenyl-3-pyrazolidon4-HYDROXYMETHYL-4-METHYL-1-PHENYL-3-PYRAZOLIDINONE
DTXCID70247941-PHENYL-4-(HYDROXYMETHYL)-4-METHYLPYRAZOLIDINE-3-ONE4-(hydroxymethyl)-4-methyl-1-phenyl-3-pyrazolidone1-PHENYL-4-(HYDROXYMETHYL)-4-METHYL-3-PYRAZOLIDONERefChem:97470235-920-3DSVIHYOAKPVFEH-UHFFFAOYSA-NMFCD00055653
データベース識別子
- CAS
13047-13-7- PubChem CID
- 92238
- DTXSID
DTXSID9044794- ChEMBL
CHEMBL3187087- UNII
- 36N3HE0R0L
- EC Number
- 235-920-3
- Nikkaji
- J35.502J
物性
構造計算による物性
- XLogP
- 1.5
- 極性表面積
- 52.6 Ų
- 水素結合供与体数
- 2
- 水素結合受容体数
- 3
- 回転可能結合数
- 2
- 重原子数
- 15
- 形式電荷
- 0
- 複雑度
- 251
実験および物理化学的性質
Chemical ClassesNitrogen Compounds -> Pyrazoles
Physical DescriptionSolid; [Sigma-Aldrich MSDS]
Collision Cross Section143.2 Ų [M]+ [CCS Type: DT; Buffer gas: N2; Ionization: APCI+; Dataset: TOXCAST; Source Identifier: DTXSID9044794]
物理化学的性質
- 融点
- 122 · 122-126 °C
- 沸点
- 345.1 °C · 345.1°C (rough estimate)
- 比重(密度)
- 1.1427 · 1.1427 (rough estimate)
- 蒸気圧
- 0 Pa · 0Pa at 25℃
- 屈折率
- 1.57 · 1.5700 (estimate)
- 闪点
- 113 °C · 113 °C
- 貯蔵温度
- 2 · Storage temp. 2-8°C
- 酸解離定数(Pka)
- 9.09 · 9.09±0.70(Predicted)
- 外見
- Solid:particulate/powder
- 水溶解度
- 7.1 g/L · 7.1g/L(20℃)
- InChI
- InChI=1S/C11H14N2O2/c1-11(8-14)7-13(12-10(11)15)9-5-3-2-4-6-9/h2-6,14H,7-8H2,1H3,(H,12,15)
- InChIKey
- DSVIHYOAKPVFEH-UHFFFAOYSA-N
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]
P261, P264, P264+P265, P270, P271, P272, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P333+P317, P337+P317, P362+P364, P391, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 57 reports by companies from 10 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
危険有害性情報
Regulatory Information
Chemical: 3-Pyrazolidinone, 4-(hydroxymethyl)-4-methyl-1-phenyl-
REACH registered substance: 4-(hydroxymethyl)-4-methyl-1-phenylpyrazolidin-3-one (EC: 235-920-3)
3-Pyrazolidinone, 4-(hydroxymethyl)-4-methyl-1-phenyl-: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.
Hazards Summary
Causes respiratory depression and methemoglobinemia in acute inhalation studies (unspecified mammal species); Causes somnolence, respiratory depression, ataxia, changes in recordings from peripheral motor nerve, and convulsions in oral lethal-dose studies of rats; Causes changes in liver and spleen weights and nucleated red blood cells in 12-day oral studies of rats; [RTECS] An irritant; Harmful by ingestion; [Sigma-Aldrich MSDS] See Phenidone.
Hazard Classes and CategoriesAcute Tox. 4 (100%)
毒性情報
Adverse EffectsMethemoglobinemia - The presence of increased methemoglobin in the blood; the compound is classified as secondary toxic effect
化学と産業
用途と製造
General Manufacturing Information3-Pyrazolidinone, 4-(hydroxymethyl)-4-methyl-1-phenyl-: ACTIVE
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化合物ノート
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