5H-디벤즈[b,f]아제핀
Dibenz(b,f)azepine
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기본 정보
- CAS
256-96-2- 표준 SMILES
C1=Cc2ccccc2Nc2ccccc21- InChIKey
LCGTWRLJTMHIQZ-UHFFFAOYSA-N- 분자식
- C14H11N
- 평균 분자량
- 193.24 g/mol
- 단동위원소 질량
- 193.08914935
개요
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.
이름 및 식별자
- 우선 이름
- Dibenz(b,f)azepine
- IUPAC
- 11H-benzo[b][1]benzazepine
- 현지명
- 5H-디벤즈[b,f]아제핀
- 영어명
- Iminostilbene
- 분자식
- C14H11N
- 분자량
- 193.24
이름 및 동의어
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
이름 더 보기
5H-디벤즈[b,f]아제핀5H-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
데이터베이스 식별자
- CAS
256-96-2- PubChem CID
- 9212
- DTXSID
DTXSID90871625- ChEMBL
CHEMBL243596- ChEBI
CHEBI:47802- UNII
- J411KQJ8C2
- EC Number
- 205-970-0
- Nikkaji
- J24.602F
물성
구조 계산 물성보충 중
- XLogP
- 4
- 극성 표면적
- 12 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 1
- 회전 가능 결합 수
- 0
- 무거운 원자 수
- 15
- 형식 전하
- 0
- 복잡도
- 222
실험 및 물리화학적 성질
Chemical ClassesPharmaceutical
DrugsPharmaceuticals -> Metabolite of Carbamazepine
Endocrine DisruptorsPotential endocrine disrupting compound
물리화학적 성질
- 녹는점
- 197 °C · 197 °C
- 끓는 점
- 221 °C · 221 °C(lit.)
- 밀도
- 1.29 g/mL · 1.290 g/mL at 20 °C(lit.)
- 굴절률
- 20 · n20/D 1.523(lit.)
- 인화점
- 230 °F · >230 °F
- 저장 조건
- Keep in dark place,Sealed in dry,Room Temperature
- 용해도
- 50 mg/mL, · 디옥산: 50mg/mL, 투명
- 물리적 상태
- 가루
- 산도 계수 (pKa)
- 1.71 · 1.71±0.20(Predicted)
- 색상
- 노란색에서 주황색으로
- 수용성
- 에틸 아세테이트(25 mg/ml), 물(일부), 디옥산, 클로로포름 및 DMSO에 용해됩니다.
- 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
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
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.
유해성 정보
Regulatory InformationStatus: Active Update: 28-01-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/13753
Hazard Classes and CategoriesAcute Tox. 4 (78.2%)
독성 정보
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
안전 데이터
- wgk
- 3
- ridadr
- UN 3265 8/PG 2
- HS 번호
- 29339900
- risk_code
- 34-51/53-22-36/37/38
- hazard_code
- C,Xi,N,Xn
- safety_code
- 26-36/37/39-45-61-27-24/25
- F 고인화성물질
- 10-21
- 위험 참고 사항
- Irritant
화학 및 산업
약리 정보
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.
용도 및 제조
Use ClassificationPharmaceuticals -> Nervous System -> Antiepileptics -> Carboxamide derivatives -> Transformation products
응용 분야
용도Iminostilbene 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.
일반 설명5H-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.
제조 방법
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.
관련 반응
42건
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