6-Nitroveratraldehyde - ≥85%(GC) , CAS No.20357-25-9

CAS: 20357-25-9 Cat. No.: N138447 Summenformel: O₂NC₆H₂-3,4-(OCH₃)₂CHO Molekulargewicht: 211.17 Beilstein Registry Number: 8262 EG-Nummer: 243-762-1

GRADE & PURITY ≥85%(GC)

Synonyms

HY-100705 | NSC65590 | NSC-65590 | DMNB4,5-dimethoxy-2-nitrobenzaldehyde | Q27187519 | STK361573 | SCHEMBL211200 | AE-641/30608009 | BBL104434 | 4,5-Dimethoxy-2-nitrobenzaldehyde | 4,5-dimethoxy-2-nitro-benzaldehyde | HMS3268J17 | l-3-fluorophe | Oprea1_5

Storage

Argon charged,Room temperature

Shipped In

Normal

Übersicht

DMNB (4,5-dimethoxy-2-nitrobenzaldehyde) is a cell-permeable vanillin derivative and potent inhibitor of DNA-PK (IC50 = 15 μM). DMNB is shown in experiments to increase DR4/DR5 mRNA levels and their surface expression and decrease c-FLIP mRNA levels in K56. DMNB is also an enzyme involved in the non-homologous end-joining (NHEJ) pathway of double-stranded DNA break (DSB) repair.

Specifications

Synonyme

HY-100705 | NSC65590 | NSC-65590 | DMNB4,5-dimethoxy-2-nitrobenzaldehyde | Q27187519 | STK361573 | SCHEMBL211200 | AE-641/30608009 | BBL104434 | 4,5-Dimethoxy-2-nitrobenzaldehyde | 4,5-dimethoxy-2-nitro-benzaldehyde | HMS3268J17 | l-3-fluorophe | Oprea1_5

Spezifikationen & Reinheit

≥85%(GC)

Storage

Argon charged,Room temperature

Verschickt in

Normal

Reinheit

≥85%(GC)

Namen und Kennungen

• Pubchem Sid: 508810196
• Kanonisches Lächeln: COC1=C(C=C(C(=C1)C=O)[N+](=O)[O-])OC
• IUPAC Name: 4,5-dimethoxy-2-nitrobenzaldehyde
• InChIKey: YWSPWKXREVSQCA-UHFFFAOYSA-N
• INCHI: 1S/C9H9NO5/c1-14-8-3-6(5-11)7(10(12)13)4-9(8)15-2/h3-5H,1-2H3
• Isomere SMILES: COC1=C(C=C(C(=C1)C=O)[N+](=O)[O-])OC
• Molekulargewicht: 211.17
• Beilstein: 8262
• Reaxy-Rn: 395599
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=395599&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Klasse Benzene and substituted derivatives
      • Subclass Nitrobenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: Benzene and substituted derivatives
• Subclass: Nitrobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitrophenyl ethers
• Alternative Parents: Nitrobenzaldehydes Dimethoxybenzenes Methoxyanilines Phenoxy compounds Nitroaromatic compounds Benzoyl derivatives Benzaldehydes Anisoles Alkyl aryl ethers Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrophenyl ether - Nitrobenzaldehyde - O-dimethoxybenzene - Dimethoxybenzene - Methoxyaniline - Phenoxy compound - Nitroaromatic compound - Anisole - Benzaldehyde - Benzoyl - Methoxybenzene - Phenol ether - Alkyl aryl ether - Aryl-aldehyde - C-nitro compound - Organic nitro compound - Ether - Organic oxoazanium - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic nitrogen compound - Hydrocarbon derivative - Aldehyde - Organic oxide - Organonitrogen compound - Organooxygen compound - Organic oxygen compound - Organopnictogen compound - Aromatic homomonocyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as nitrophenyl ethers. These are aromatic compounds containing a nitrobenzene moiety that carries an ether group on the benzene ring.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

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Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Löslichkeit: Insoluble in water. Soluble to 25 mM in ethanol with gentle warming and to 100 mM in DMSO.
• Empfindlichkeit: Light & air sensitive
• Schmelzpunkt (°C): 132 °C
• Molekulargewicht: 211.170 g/mol
• XLogP3: 1.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 211.048 Da
• Monoisotopic Mass: 211.048 Da
• Topological Polar Surface Area: 81.400 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 239.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1