기본 정보
- CAS
20357-25-9- 표준 SMILES
COc1cc(C=O)c([N+](=O)[O-])cc1OC- InChIKey
YWSPWKXREVSQCA-UHFFFAOYSA-N- 분자식
- C9H9NO5
- 평균 분자량
- 211.17 g/mol
- 단동위원소 질량
- 211.04807239
개요
4,5-dimethoxy-2-nitrobenzaldehyde is an aromatic ether and a C-nitro compound.
이름 및 식별자
- 우선 이름
- 6-Nitroveratraldehyde
- IUPAC
- 4,5-dimethoxy-2-nitrobenzaldehyde
- 영어명
- 6-Nitroveratraldehyde
- 분자식
- C9H9NO5
- 분자량
- 211.17
이름 및 동의어
6-Nitroveratraldehyde20357-25-9EINECS 243-762-1DTXSID30174268NSC 65590RefChem:5441073,4Dimethoxy6nitrobenzaldehydeDTXCID7096759243-762-14,5-Dimethoxy-2-nitrobenzaldehydeDMNBBenzaldehyde, 4,5-dimethoxy-2-nitro-
이름 더 보기
NVADC9H9NO5NVAD20357-25-9ASISCHEM R27925DNA-K Inhibitor6-nitroveratrolDNA-PK InhibitorTIMTEC-BB SBB000505
3,4-Dimethoxy-6-nitrobenzaldehyde4,5-dimethoxy-2-nitro-benzaldehydeMFCD00007134NSC65590NSC-65590SCHEMBL2112003V2SVJ99E2CHEMBL1332518
데이터베이스 식별자
- CAS
20357-25-9- PubChem CID
- 88505
- DTXSID
DTXSID30174268- ChEMBL
CHEMBL1332518- ChEBI
CHEBI:108597- UNII
- 3V2SVJ99E2
- EC Number
- 243-762-1
- Nikkaji
- J261.068J
물성
구조 계산 물성
- XLogP
- 1.2
- 극성 표면적
- 81.4 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 5
- 회전 가능 결합 수
- 3
- 무거운 원자 수
- 15
- 형식 전하
- 0
- 복잡도
- 239
실험 및 물리화학적 성질
Chemical ClassesNitrogen Compounds -> Other Aromatics (Nitrogen)
Endocrine DisruptorsPotential endocrine disrupting compound
Physical DescriptionYellow powder; [Acros Organics MSDS]
물리화학적 성질
- 녹는점
- 131 · 131-133 °C (lit.)
- 끓는 점
- 350.84 °C · 350.84°C (rough estimate)
- 밀도
- 1.4194 · 1.4194 (rough estimate)
- 굴절률
- 1.57 · 1.5700 (estimate)
- 저장 조건
- Keep in dark place,Sealed in dry,Room Temperature
- 용해도
- 22 mg/mL · DMSO: 22mg/mL
- 물리적 상태
- 고체
- 색상
- 노란색
- 수용성
- 25 mM, · 물에 불용성. 부드럽게 가열하면 에탄올에 25mM, DMSO에 100mM까지 용해됩니다.
- BRN
- 395599 · 395599
- InChI
- 1S/C9H9NO5/c1-14-8-3-6(5-11)7(10(12)13)4-9(8)15-2/h3-5H,1-2H3
- InChIKey
- YWSPWKXREVSQCA-UHFFFAOYSA-N
안전 및 규제
GHS 분류
GHS Classification
Warning
H302 (66.7%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
유해성 정보
Hazards SummaryMay cause irritation; [Acros Organics MSDS] See 2,3-Dimethoxybenzaldehyde.
Hazard Classes and CategoriesAcute Tox. 4 (66.7%)
안전 데이터
- wgk
- 3
- rtecs
- GY8410000
- HS 번호
- 29130000
- hazard_code
- Xi
- safety_code
- 24/25
- 위험 등급
- IRRITANT
- 스토리지 클래스
- 11 - Combustible Solids
화학 및 산업
응용 분야
용도6-Nitroveratraldehyde has been used in the preparation of no-carrier-added 6-18F-fluoro-L-dopa, fundamental tracer for cerebral positron emission tomography studies of dopaminergic system in humans and o-nitroaryl-bis(5-methylfur-2-yl)methanes, versatile synthons for the synthesis of nitrogen-containing heterocycles. DMNB is also an enzyme involved in the non-homologous end-joining (NHEJ) pathway of double-stranded DNA break (DSB) repair. It is also used for synthesizing analogs of alpha-asarone.
일반 설명A cell-permeable vanillin derivative that acts as a potent and selective inhibitor of DNA-dependent protein kinase (DNA-PK) activity (IC50 = 15 μM) and DNA-PK-mediated double strand break (DSB) DNA repair by non-homologous DNA-end-joining (NHEJ). Reported to effectively sensitize cells to Cisplatin (Cat. No. 232120). Does not affect the activities of PKC or Chk2.
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