기본 정보
- 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 물성
- 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
- InChIKey
- LCGTWRLJTMHIQZ-UHFFFAOYSA-N
- SMILES
- N1c2ccccc2C=Cc3ccccc13
- LogP
- 4.06 · 4.06
- NIST
- o,o'-Iminostilbene(256-96-2)
- EPA
- 5 H-Dibenz[b,f]azepine · 5H-Dibenz[b,f]azepine (256-96-2)
화학적 성질
Yellow to orange-yellow fine powder
안전 및 규제
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
- Hazard Classifications
- Acute Tox. 4 OralAquatic Chronic 2
- 스토리지 클래스
- 11 - Combustible Solids
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.
상·하류 제품 정보
상류 원료
하류 제품
공급사50 곳
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]
Baoji Guokang Healthchem co.,ltd+8615604608665 15604608665 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
Syntechem Co.,Ltd[email protected]
上海迈瑞尔生化科技有限公司4006356688 18621169109 · [email protected]
上海晶抗生物工程有限公司021-54721350 13524668266 · [email protected]
阿法埃莎（中国）化学有限公司400-6106006 · [email protected]
安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [email protected]
上海瀚鸿科技股份有限公司021-54306202 13764082696 · [email protected]
上海柯维化学技术有限公司021-64609169 18901607656 · [email protected]
上海相辉医药科技有限公司13761987713 · [email protected]
嘉兴市艾森化工有限公司0573-85285100 18627885956 · [email protected]
BOC Sciences1-631-485-4226; 16314854226 · [email protected]
大赛璐药物手性技术（上海）有限公司021-50460086-9 15921403865 · [email protected]
玛雅试剂+86 (573) 82222445 (0)18006601000 452520369 · [email protected]
四川库利南科技有限公司400-1166-196 18981987031 · [email protected]
上海耐士化工科技有限公司400-188-0725 +86 21 34310725 13611771617
天津希恩思生化科技有限公司400 638 7771 · [email protected]
斯百全化学（上海）有限公司021-021-021-67601398-809-809-809 15221380277 · [email protected]
上海源叶生物科技有限公司13636370518 · [email protected]
赛默飞世尔科技（中国）有限公司800-810-5118 · [email protected]
北京伊诺凯科技有限公司400-810-7969 010-59572699 · [email protected]
TCI AMERICA800-4238616 · [email protected]
TOKYO CHEMICAL INDUSTRY CO., LTD.03-36680489 · [email protected]
TCI Europe320-37350700 · [email protected]
深圳振强药物研发有限公司0755-66853366 13670046396 · [email protected]
越林试剂021-62960152 · [email protected]
Hubei Datong Bio-Chemical Technology Co.,Ltd027-87666700 · [email protected]
广州爱纯医药科技有限公司020-39119399 18927568969 · [email protected]
山东博洛达生物科技有限公司0531-68659041 · [email protected]
浙江九洲药业股份有限公司13566413511
湖北鑫源顺医药化工有限公司13971561712, 13995564702, 027-50664929 · [email protected]
HBCChem, Inc.+1-510-219-6317 · [email protected]
成都零六生物科技有限公司400-1166-196 13458535857 · [email protected]
雷丁试剂0510-85629785 18013409632 · [email protected]
上海御略医药科技有限公司021-60345187 13671753212 · [email protected]
杭州杰恒化工有限公司0571-87396432 · [email protected]
南京恰风和医药科技有限公司025-57018978 18251899859 · [email protected]
凯试（上海）科技有限公司021-50135380 · [email protected]
湖北巨胜科技有限公司027-59599241 18871490274 · [email protected]
池州凯隆进出口贸易有限公司[email protected]
Sigma-Aldrich西格玛奥德里奇(上海)贸易有限公司021-61415566 800-8193336 · [email protected]
TargetMol中国（陶术生物）021-021-33632979 15002134094 · [email protected]
上海陶术生物科技股份有限公司+1-781-999-5354; +1-00000000000 · [email protected]
诺尔凯立科技有限公司86-(0)21-31261262 373522135 · [email protected]
成都瑞欧克科技有限公司028-64353063 · [email protected]
추가 설명
정의ChEBI: 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.
관련 반응
42건
연결된 노트
불러오는 중…