3a,4,7,7a-Tetrahydro-2-hydroxy-4,7-methano-1H-isoindole-1,3(2H)-dione
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기본 정보
- CAS
21715-90-2- 표준 SMILES
O=C1C2C3C=CC(C3)C2C(=O)N1O- InChIKey
ZUSSTQCWRDLYJA-UHFFFAOYSA-N- 분자식
- C9H9NO3
- 평균 분자량
- 179.17 g/mol
- 단동위원소 질량
- 179.05824315
개요
reagent used in peptide synthesis; structure
이름 및 식별자
- 우선 이름
- 3a,4,7,7a-Tetrahydro-2-hydroxy-4,7-methano-1H-isoindole-1,3(2H)-dione
- IUPAC
- 4-hydroxy-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
- 영어명
- N-Hydroxy-5-norbornene-2,3-dicarboximide
- 분자식
- C9H9NO3
- 분자량
- 179.17
이름 및 동의어
21715-90-2N-Hydroxy-5-norbornene-2,3-dicarboximideDTXSID608851784,7-Methano-1H-isoindole-1,3(2H)-dione, 3a,4,7,7a-tetrahydro-2-hydroxy-RefChem:8301273a,4,7,7a-Tetrahydro-2-hydroxy-4,7-methano-1H-isoindole-1,3(2H)-dioneDTXCID401024572244-538-62-hydroxy-3a,4,7,7a-tetrahydro-1H-4,7-methanoisoindole-1,3(2H)-dioneHONB4-hydroxy-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione4-Hydroxy-4-azatricyclo[5.2.1.0(2,6)]dec-8-ene-3,5-dione
이름 더 보기
N-HYDROXY-5-NORBORNENE-2,3-DICARBOXYLIC ACID IMIDEHONB N-HYDROXY-5-NORBORNENE-2.3-DICARBOXYLIMIDEN-HYDROXY-5-NORBORNENE-2,3-DICARBOXYLIMIDEN-HYDROXY-5-NORBORNENE-2,3-DICARBOXIMIDE (HONB)N-Hydroxy-5-norborneLABOTEST-BB LT00112336Endo-N-Hydroxy-5-Norbornene-2,N-Hydroxynorborna-5-ene-2,3-dicarbimide
SCHEMBL6052Oprea1_006565N-Hydroxy-5-norbornene-2.3-dicarboxylic imideNSC12953EINECS 244-538-6MFCD00167583NSC-12953N-Hydroxybicyclo[2.2.1]-5-heptene-2,3-dicarboximide
데이터베이스 식별자
- CAS
21715-90-2- PubChem CID
- 89529
- DTXSID
DTXSID60885178- EC Number
- 244-538-6
- Nikkaji
- J208.586K
물성
구조 계산 물성보충 중
- XLogP
- -0.2
- 극성 표면적
- 57.6 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 3
- 회전 가능 결합 수
- 0
- 무거운 원자 수
- 13
- 형식 전하
- 0
- 복잡도
- 306
물리화학적 성질
- 녹는점
- 165 · 165-170 °C (lit.)
- 끓는 점
- 311.69 °C · 311.69°C (rough estimate)
- 밀도
- 1.2822 · 1.2822 (rough estimate)
- 굴절률
- 1.56 · 1.5600 (estimate)
- 저장 조건
- 2 · Sealed in dry,2-8°C
- 용해도
- 에탄올에 용해됨
- 산도 계수 (pKa)
- 9 · 9.00±0.20(Predicted)
- 물리적 상태
- 고체
- 색상
- 회백색
- BRN
- 13540 · 13540
- InChI
- InChI=1S/C9H9NO3/c11-8-6-4-1-2-5(3-4)7(6)9(12)10(8)13/h1-2,4-7,13H,3H2
- InChIKey
- ZUSSTQCWRDLYJA-UHFFFAOYSA-N
- SMILES
- C1(=O)C2C(C3CC2C=C3)C(=O)N1O
- EPA
- 4 · 4,7-Methano-1H-isoindole-1,3(2H)-dione, 3a,4,7,7a-tetrahydro-2-hydroxy- (21715-90-2)
화학적 성질
white to off-white crystalline powder
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 4.2% (2 of 48) of reports.
Warning
H315 (95.8%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 48 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
유해성 정보
Regulatory Information
Status: Active Update: 17-04-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/23986
4,7-Methano-1H-isoindole-1,3(2H)-dione, 3a,4,7,7a-tetrahydro-2-hydroxy-: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesSkin Irrit. 2 (95.8%)
안전 데이터
- wgk
- 3
- tsca
- TSCA listed
- HS 번호
- 29280090
- risk_code
- 36/37/38
- hazard_code
- Xi
- safety_code
- 26-36
- 스토리지 클래스
- 11 - Combustible Solids
화학 및 산업
용도 및 제조
General Manufacturing Information4,7-Methano-1H-isoindole-1,3(2H)-dione, 3a,4,7,7a-tetrahydro-2-hydroxy-: ACTIVE
응용 분야
개요N-Hydroxy-5-norbornene-2,3-dicarboximide (NHD) is a compound that has antiviral activity and is used to treat HIV infections. It inhibits the reverse transcriptase enzyme in the virus, which blocks the synthesis of viral DNA. The ferroelectric properties of NHD were first observed by observing changes in its melting point when mixed with water. This property makes it useful for diagnosis purposes. In animal studies, a dose of 5 mg/kg was found to be effective against cancer cells and the drug showed no toxicity in humans at doses up to 500 mg/day. The optimal reaction conditions for NHD are pH 6 and temperature 45 degrees Celsius.
용도N-Hydroxy-5-norbornene-2,3-dicarboximide(HONB) is used in solution-phase peptide synthesis. Used in the synthesis of enkephalin analogs.
관련 반응
64건
화합물 노트
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