基本情報
- CAS
22316-55-8- 標準SMILES
O=C1CC(=O)N(c2ccccc2)c2cc(Cl)ccc2N1- InChIKey
RRTVVRIFVKKTJK-UHFFFAOYSA-N- 分子式
- C15H11ClN2O2
- 平均分子量
- 286.71 g/mol
- 単同位体質量
- 286.05090527
概要
N-Desmethylclobazam is a benzodiazepine.
名称と識別子
- 優先名称
- Desmethylclobazam
- IUPAC
- 7-chloro-5-phenyl-1H-1,5-benzodiazepine-2,4-dione
- 現地名
- 8-クロロ-1-フェニル-1H-1,5-ベンゾジアゼピン-2,4(3H,5H)-ジオン
- 英語名
- 8-chloro-1-phenyl-1H-1,5-benzodiazepine-2,4(3H,5H)-dione
- 分子式
- C15H11ClN2O2
- 分子量
- 286.71
名称と別名
N-Desmethylclobazam22316-55-8DesmethylclobazamDemethylclobazamMZ4L647O2H1H-1,5-Benzodiazepine-2,4(3H,5H)-dione, 8-chloro-1-phenyl-DTXSID40176859CLOBAZAM METABOLITE M9RefChem:829785DTXCID6099350244-909-2Norclobazam
名称をさらに表示
N-デスメチルクロバザム7-クロロ-5-フェニル-1H-1,5-ベンゾジアゼピン-2,4(3H,5H)-ジオン8-クロロ-1-フェニル-1H-1,5-ベンゾジアゼピン-2,4(3H,5H)-ジオンデスメチルクロバザムノルクロバザム8-クロロ-1-フェニル-2,3,4,5-テトラヒドロ-1H-1,5-ベンゾジアゼピン-2,4-ジオンEinecs 244-909-2N-DemethylclobazamN-Desmethylclobazam (CRM)Clobazam Related Compound AN-Desmethylclobazam solution
Clofazin8-Chloro-1-phenyl-1H-1,5-benzodiazepine-2,4(3H,5H)-dioneN-Desmethyl Clobazam7-chloro-5-phenyl-1H-1,5-benzodiazepine-2,4-dioneClobazam EP Impurity ANOR-CLOBAZAM8-chloro-1-phenyl-1H-benzo[b][1,4]diazepine-2,4(3H,5H)-dione7-chloro-5-phenyl-1,5-dihydro-3H-1,5-benzodiazepine-2,4-dione
データベース識別子
物性
構造計算による物性
- XLogP
- 1.9
- 極性表面積
- 49.4 Ų
- 水素結合供与体数
- 1
- 水素結合受容体数
- 2
- 回転可能結合数
- 1
- 重原子数
- 20
- 形式電荷
- 0
- 複雑度
- 395
実験および物理化学的性質
Collision Cross Section161.7 Ų [M+H]+ [CCS Type: TW; Method: Major Mix IMS/Tof Calibration Kit (Waters)]
物理化学的性質
- 融点
- 239 °C · >239°C (dec.)
- 沸点
- 601.8 · 601.8±55.0 °C(Predicted)
- 比重(密度)
- 1.363 · 1.363±0.06 g/cm3(Predicted)
- 闪点
- 2 ℃ · 2℃
- 貯蔵温度
- -20 °C · Controlled Substance, -20°C Freezer
- 溶解性
- Acetonitrile (Soluble)
- 酸解離定数(Pka)
- 7.57 · 7.57±0.20(Predicted)
- 外見
- A neat solid
- 主な用途
- 臨床検査
- InChI
- 1S/C15H11ClN2O2/c16-10-6-7-12-13(8-10)18(11-4-2-1-3-5-11)15(20)9-14(19)17-12/h1-8H,9H2,(H,17,19)
- InChIKey
- RRTVVRIFVKKTJK-UHFFFAOYSA-N
- SMILES
- O=C(C1)N(C2=CC=CC=C2)C3=C(C=CC(Cl)=C3)NC1=O
化学的性質
化学的特性Off-White Solid
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 (84.4%): May cause an allergic skin reaction [Warning Sensitization, Skin]
P261, P271, P272, P280, P302+P352, P304+P340, P319, P321, P333+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 45 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
危険有害性情報
Regulatory InformationStatus: Active Update: 09-02-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/19891
Hazard Classes and CategoriesSkin Sens. 1 (84.4%)
安全データ
- wgk
- 2
- ridadr
- UN 1648 3 / PGII
- 毒性
- mouse,LD50,oral,> 2583mg/kg (2583mg/kg),United States Patent Document. Vol. #3760074,
- risk_code
- 11-20/21/22-36
- hazard_code
- F,Xn
- safety_code
- 16-36/37
- Hazard Classifications
- Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Flam. Liq. 2
- ストレージクラス
- 3 - Flammable liquids
化学と産業
薬理情報
Metabolism/MetabolitesN-desmethylclobazam is a known human metabolite of clobazam.
MeSH Pharmacological ClassificationDrugs used to prevent SEIZURES or reduce their severity.
Tissue LocationsKidney
Cellular LocationsCytoplasm
応用分野
説明N-Desmethylclobazam (Item No. 18564) is an analytical reference material that is structurally categorized as a benzodiazepine. It is a major active metabolite of clobazam, produced primarily by the action of cytochrome P450 isoform 3A4. N-Desmethylclobazam positively modulates GABAA receptors (EC50s range from 98 to 151 μM, depending on subunit configuration). This product is intended for research and forensic applications.
使用The major metabolite of Clobazam Controlled substance (depressant).
一般的な説明A Certified Solution Standard for use in LC or GC applications from forensic and forensic toxicology analysis to urine drug testing. N-Desmethylclobazam, found in urine, serum, and plasma, is the pharmacologically active, major metabolite of clobazam.
上流・下流製品情報
上流原料
関連反応
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