6-Nitroveratrumaldehyd

6-Nitroveratraldehyde

HCID 88505

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Grundinformationen

CAS: 20357-25-9
Standard-SMILES: COc1cc(C=O)c([N+](=O)[O-])cc1OC
InChIKey: YWSPWKXREVSQCA-UHFFFAOYSA-N
Summenformel: C9H9NO5
Durchschnittliche Molmasse: 211,17 g/mol
Monoisotopische Masse: 211,04807239

Überblick

4,5-dimethoxy-2-nitrobenzaldehyde is an aromatic ether and a C-nitro compound.

Namen und Bezeichner

Bevorzugter Name: 6-Nitroveratraldehyde
IUPAC: 4,5-dimethoxy-2-nitrobenzaldehyde
Lokaler Name: 6-Nitroveratrumaldehyd
Englischer Name: 6-Nitroveratraldehyde
Summenformel: C9H9NO5
Molmasse: 211.17

Namen und Synonyme

6-Nitroveratraldehyde20357-25-9EINECS 243-762-1DTXSID30174268NSC 65590RefChem:5441073,4Dimethoxy6nitrobenzaldehydeDTXCID7096759243-762-14,5-Dimethoxy-2-nitrobenzaldehydeDMNBBenzaldehyde, 4,5-dimethoxy-2-nitro-

Weitere Namen anzeigen

NVADC9H9NO5NVAD20357-25-9ASISCHEM R27925DNA-K Inhibitor6-nitroveratrolDNA-PK InhibitorTIMTEC-BB SBB000505

3,4-Dimethoxy-6-nitrobenzaldehyde4,5-dimethoxy-2-nitro-benzaldehydeMFCD00007134NSC65590NSC-65590SCHEMBL2112003V2SVJ99E2CHEMBL1332518

Datenbank-Bezeichner

CAS: 20357-25-9
PubChem CID: 88505
DTXSID: DTXSID30174268
ChEMBL: CHEMBL1332518
ChEBI: CHEBI:108597
UNII: 3V2SVJ99E2
EC Number: 243-762-1
Nikkaji: J261.068J

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,2
Polarare Oberfläche (TPSA): 81,4 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 5
Frei drehbare Bindungen: 3
Schwere Atome: 15
Formalladung: 0
Komplexität: 239

Experimentelle und physikochemische Eigenschaften

Chemical ClassesNitrogen Compounds -> Other Aromatics (Nitrogen)

Endocrine DisruptorsPotential endocrine disrupting compound

Physical DescriptionYellow powder; [Acros Organics MSDS]

Physikochemische Eigenschaften

Schmelzpunkt: 131 · 131-133 °C (lit.)
Siedepunkt: 350.84 °C · 350.84°C (rough estimate)
Dichte: 1.4194 · 1.4194 (rough estimate)
Brechungsindex: 1.57 · 1.5700 (estimate)
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
Löslichkeit: 22 mg/mL · DMSO: 22 mg/mL
Aggregatzustand: solid
Farbe: yellow
Wasserlöslichkeit: 25 mM · Insoluble in water. Soluble to 25 mM in ethanol with gentle warming and to 100 mM in DMSO.
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
SMILES: COc1cc(C=O)c(cc1OC)[N+]([O-])=O
CAS Datenbank: 20357 · 20357-25-9(CAS DataBase Reference)
NIST chemische Informationen: 6 · 6-Nitroveratraldehyde(20357-25-9)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

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.

Gefahrenhinweise

Hazards SummaryMay cause irritation; [Acros Organics MSDS] See 2,3-Dimethoxybenzaldehyde.

Hazard Classes and CategoriesAcute Tox. 4 (66.7%)

Sicherheitsdaten

wgk: 3
hs_code: 29130000
RTECS-Nr.: GY8410000
hazard_code: Xi
safety_code: 24/25
hazard_class: IRRITANT
Speicherklasse: 11 - Combustible Solids

Chemie und Industrie

Anwendungen · 1 Eintrag

Verwenden6-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.