10,11-다이하이드로-5H-다이벤지[b,f]아제핀
Iminodibenyl
기본 정보
- CAS
494-19-9- 표준 SMILES
c1ccc2c(c1)CCc1ccccc1N2- InChIKey
ZSMRRZONCYIFNB-UHFFFAOYSA-N- 분자식
- C14H13N
- 평균 분자량
- 195.26 g/mol
- 단동위원소 질량
- 195.10479942
개요
core structure of clomipramine
이름 및 식별자
- 우선 이름
- Iminodibenyl
- IUPAC
- 6,11-dihydro-5H-benzo[b][1]benzazepine
- 현지명
- 10,11-다이하이드로-5H-다이벤지[b,f]아제핀
- 영어명
- Iminodibenzyl
- 분자식
- C14H13N
- 분자량
- 195.26
이름 및 동의어
Iminodibenzyl494-19-910,11-Dihydro-5H-dibenzo[b,f]azepineIminobibenzyl10,11-Dihydro-5H-dibenz[b,f]azepine2,2'-Iminodibenzyl2,2'-IminobibenzylIminodibenyl5H-Dibenz[b,f]azepine, 10,11-dihydro-10,11-Dihydrodibenz(b,f)azepineRP 23669NSC 72110
이름 더 보기
10,11-다이하이드로-5H-다이벤지[b,f]아제핀IMIDODIBENZYLlminodibenzylIminodibenzyyl
10,11-Dihydro-5-dibenz(b,f)azepineDTXSID80494145H-Dibenz(b,f)azepine, 10,11-dihydro-EINECS 207-787-110,11-Dihydro-5H-dibenz(b,f)azepineBRN 0152732262BX7OE3UDTXCID7029374
데이터베이스 식별자
- CAS
494-19-9- PubChem CID
- 10308
- DTXSID
DTXSID8049414- ChEMBL
CHEMBL63054- UNII
- 262BX7OE3U
- EC Number
- 207-787-1
- Nikkaji
- J24.600J
물성
구조 계산 물성
- XLogP
- 3.8
- 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
- 191
물리화학적 성질
- 녹는점
- 105 · 105-108 °C (lit.)
- 끓는 점
- 321.94 °C · 321.94°C (rough estimate)
- 밀도
- 1.0778 · 1.0778 (rough estimate)
- 굴절률
- 1.6353 · 1.6353 (estimate)
- 저장 조건
- Keep in dark place,Sealed in dry,Room Temperature
- 용해도
- 클로로포름(약간 용해됨), 아세트산에틸(약간 용해됨, 가열), 메탄올(약간 용해됨)
- 물리적 상태
- 결정성 분말
- 산도 계수 (pKa)
- 0.83 · 0.83±0.20(Predicted)
- 색상
- 노란색에서 베이지색
- BRN
- 152732 · 152732
- InChI
- InChI=1S/C14H13N/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)15-13/h1-8,15H,9-10H2
- InChIKey
- ZSMRRZONCYIFNB-UHFFFAOYSA-N
- SMILES
- N1C2=CC=CC=C2CCC2=CC=CC=C12
- LogP
- 4.27 · 4.27
- NIST
- 5 H-Dibenz[b,f]azepine, · 5H-Dibenz[b,f]azepine, 10,11-dihydro-(494-19-9)
- EPA
- 5 H-Dibenz[b,f]azepine, · 5H-Dibenz[b,f]azepine, 10,11-dihydro- (494-19-9)
화학적 성질
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
This chemical does not meet GHS hazard criteria for 1.5% (1 of 67) of reports.
Warning
H317 (37.3%): May cause an allergic skin reaction [Warning Sensitization, Skin]
P261, P264+P265, P272, P280, P302+P352, P305+P351+P338, P321, P333+P317, P337+P317, P362+P364, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 67 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
유해성 정보
Regulatory Information
REACH registered substance: 10,11-dihydro-5H-dibenz[b,f]azepine (EC: 207-787-1)
5H-Dibenzb,fazepine, 10,11-dihydro-: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesSkin Sens. 1 (37.3%)
안전 데이터
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- HN8950000
- HS 번호
- 29339930
- risk_code
- 36-36/37/38
- hazard_code
- Xi
- safety_code
- 22-24/25-39-26-36/37/39-27
- 위험 등급
- IRRITANT
- Hazard Classifications
- Skin Sens. 1
- 스토리지 클래스
- 11 - Combustible Solids
화학 및 산업
용도 및 제조
General Manufacturing Information5H-Dibenz[b,f]azepine, 10,11-dihydro-: ACTIVE
응용 분야
개요Iminodibenzyl was not a new drug. It had been discovered in 1898 and used briefly as an intermediate, in the preparation of Sky Blue, a dye stuff. Iminodibenzyl, however, had a tricyclic ring structure, similar in appearance to the phenothiazines. Iminodibenzyl is an important drug intermediate, which can be used for the medicine synthesis as a tristimania and epilepsia.
용도10,11-Dihydro-5H-dibenzo[b,f]azepine is a metabolite of the tricyclic antidepressant, Imipramine (I465980). 10,11-Dihydro-5H-dibenzo[b,f]azepine can be used as a chromogenic probe for the quantification of hydrogen peroxide and glucose.
일반 설명Pharmaceutical secondary standards for application in quality control provide pharma laboratories and manufacturers with a convenient and cost-effective alternative to the preparation of in-house working standards
제조 방법
Iminodibenzyl is obtained from o-nitrotoluene by condensation, reduction and cyclization.
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