Dibenz(b,f)azepine (HCID 9212)

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

XLogP: 4
極性表面積: 12 Å²
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
InChIKey: LCGTWRLJTMHIQZ-UHFFFAOYSA-N
SMILES: N1c2ccccc2C=Cc3ccccc13
LogP: 4.06 · 4.06
CAS データベース: 256 · 256-96-2(CAS DataBase Reference)
NISTの化学物質情報: o,o'-Iminostilbene(256-96-2)
EPAの化学物質情報: 5 H-Dibenz[b,f]azepine · 5H-Dibenz[b,f]azepine (256-96-2)

化学的性質

化学的特性Yellow to orange-yellow fine powder

安全と法規制

GHS分類

GHS Classification · 4 件

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 · 3 件

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: Acute Tox. 4 OralAquatic Chronic 2
ストレージクラス: 11 - Combustible Solids

化学と産業

薬理情報

ATC CodeN03AF01

MeSH Pharmacological Classification · 2 件

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 · 3 件

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 · 1 件

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.

上流・下流製品情報

上流原料

下流製品

カルバマゼピン 10,11-ジヒドロ-5H-ジベンゾ[b,f]アゼピン-5-カルボニルクロリド塩化ジベンズ[B,F]アゼピン-5-カルボニルイミノスチルベンカルボニルクロライド塩化物 5H-ジベンゾ[b,f]アゼピン-10,11-ジオン 9-メチルアクリジン 5-[3-(ジメチルアミノ)プロピル]-5H-ジベンゾ[b,f]アゼピン

サプライヤー50 社

国药集团化学试剂有限公司86-21-63210123 · [email protected]

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]

衢州润东化工有限公司0570-8789886 18892685668 · [email protected]

上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]

广州隽沐生物科技股份有限公司020-36607679; 13502246435 · [email protected]

補足説明 · 1 件

定義ChEBI: Iminostilbene 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.