イミノスチルベン
Dibenz(b,f)azepine
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基本情報
- CAS
256-96-2- 標準SMILES
C1=Cc2ccccc2Nc2ccccc21- InChIKey
LCGTWRLJTMHIQZ-UHFFFAOYSA-N- 分子式
- C14H11N
- 平均分子量
- 193.24 g/mol
- 単同位体質量
- 193.08914935
概要
5H-dibenzo[b,f]azepine is a mancude organic heterotricyclic parent that consists of a seven-membered nitrogen hetrocycle fused with two benzene rings. It has a role as a marine xenobiotic metabolite. It is a mancude organic heterotricyclic parent and a dibenzoazepine.
名称と識別子
- 優先名称
- Dibenz(b,f)azepine
- IUPAC
- 11H-benzo[b][1]benzazepine
- 現地名
- イミノスチルベン
- 英語名
- Iminostilbene
- 分子式
- C14H11N
- 分子量
- 193.24
名称と別名
Iminostilbene256-96-2Dibenz(b,f)azepine2,2'-Iminostilbene2,3,6,7-DibenzazepineStilbene, 2,2'-imino-Dibenz[b,f]azepine5-AZADIBENZO(A,E)CYCLOHEPTATRIENENSC-123458J411KQJ8C25-Azadibenzo[a,e]cycloheptatrieneDTXSID90871625
名称をさらに表示
イミノスチルベン2,2'-イミノスチルベン5H-ジベンゾ[b,f]アゼピンイミノスチルベン, 97%2,2′-イミノスチルベン2-アザトリシクロ[9.4.0.03,8]ペンタデカ-1(15),3,5,7,9,11,13-ヘプタエン5H-Dibenz[b,f]azepineCarbaMazepine Related CoMpound BIminostilben5H-Dibenz[b,f]azepin5H-Dibenzo(b,f)azepineR-FMOCRP 9989IminostiLNSC 123458
RefChem:132797DTXCID4020458DTXCID60819276205-970-0(2S)-2-((2-(3,5-difluorophenyl)acetyl)amino)-N-((7S)-5-methyl-6-oxo-7H-benzo(d)(1)benzazepin-7-yl)propanamideDibenzazepineDTXSID60404585H-Dibenzo[b,f]azepine
データベース識別子
- CAS
256-96-2- PubChem CID
- 9212
- DTXSID
DTXSID90871625- ChEMBL
CHEMBL243596- ChEBI
CHEBI:47802- UNII
- J411KQJ8C2
- EC Number
- 205-970-0
- Nikkaji
- J24.602F
物性
構造計算による物性補完中
- XLogP
- 4
- 極性表面積
- 12 Ų
- 水素結合供与体数
- 1
- 水素結合受容体数
- 1
- 回転可能結合数
- 0
- 重原子数
- 15
- 形式電荷
- 0
- 複雑度
- 222
実験および物理化学的性質
Chemical ClassesPharmaceutical
DrugsPharmaceuticals -> Metabolite of Carbamazepine
Endocrine DisruptorsPotential endocrine disrupting compound
物理化学的性質
- 融点
- 197 °C · 197 °C
- 沸点
- 221 °C · 221 °C(lit.)
- 比重(密度)
- 1.29 g/mL · 1.290 g/mL at 20 °C(lit.)
- 屈折率
- 20 · n20/D 1.523(lit.)
- 闪点
- 230 °F · >230 °F
- 貯蔵温度
- Keep in dark place,Sealed in dry,Room Temperature
- 溶解性
- 50 mg/mL、透明 · ジオキサン: 50 mg/mL、透明
- 外見
- 粉
- 酸解離定数(Pka)
- 1.71 · 1.71±0.20(Predicted)
- 色
- 黄色からオレンジ
- 水溶解度
- 酢酸エチル (25 mg/ml)、水 (一部)、ジオキサン、クロロホルム、および DMSO に溶解。
- BRN
- 1343358 · 1343358
- InChI
- 1S/C14H11N/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)15-13/h1-10,15H
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 (78.2%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P270, P272, P273, P280, P301+P317, P302+P352, P321, P330, P333+P317, P362+P364, P391, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 55 reports by companies from 9 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: 28-01-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/13753
Hazard Classes and CategoriesAcute Tox. 4 (78.2%)
毒性情報
USGS Health-Based Screening Levels for Evaluating Water-Quality
Iminostilbene
Pharmaceutical
Smith, C.D. and Nowell, L.H., 2024. Health-Based Screening Levels for evaluating water-quality data (3rd ed.). DOI:10.5066/F71C1TWP
安全データ
- F
- 10-21
- wgk
- 3
- ridadr
- UN 3265 8/PG 2
- hs_code
- 29339900
- risk_code
- 34-51/53-22-36/37/38
- hazard_code
- C,Xi,N,Xn
- hazard_note
- Irritant
- safety_code
- 26-36/37/39-45-61-27-24/25
- Hazard Classifications
化学と産業
薬理情報
ATC CodeN03AF01
MeSH Pharmacological Classification
Agents that suppress GAMMA-SECRETASE by inhibiting or modulating its activities. Targeted enzymatic activities include its involvement in accumulation of toxic AMYLOID BETA-PEPTIDES (e.g., Aβ42) in ALZHEIMER DISEASE and activation of NOTCH RECEPTOR mediated SIGNAL PATHWAYS in certain cancer types.
Compounds or agents that combine with an enzyme in such a manner as to prevent the normal substrate-enzyme combination and the catalytic reaction.
用途と製造
Use ClassificationPharmaceuticals -> Nervous System -> Antiepileptics -> Carboxamide derivatives -> Transformation products
応用分野
用途有機合成原料。
使用Iminostilbene is mainly used as a pharmaceutical intermediate for the production of carbamazepine, Oxcarbazepine, and rhodium catalyst ligand. It is a metabolite of of carbamazepine which is used primarily in the treatment of epilepsy and neuropathic pain.
一般的な説明5H-Dibenz[b,f]azepine, a tricyclic amine with a seven-membered ring, is commonly known as iminostilbene. It is used as an intermediate or a starting material in the synthesis of many anticonvulsant drugs.It is also used as a starting material to prepare pharmacologically important dibenzoazepine-pyridazine derivatives and synthesize olefinic multidentate ligand, which is used to prepare Rh(I) complexes.
調製方法
製造方法iminostilbene synthesis: 10,11-Dihydro-5-dibenz(b,f)azepine [Iminodibenzyl, 494-19-9] as raw material was acylated by triphosgene, after bromination by bromine and dehydrobromination, reacted with sodium hydroxide in isopropanol to give Iminostilbene.
関連反応
42 件
化合物ノート
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