6-Nitroveratraldehyde - CAS 20357-25-9

Name: 6-Nitroveratraldehyde
Brand: BOC Sciences
Rating: 5 (1 reviews)

Catalog:	BB015829
Product Name:	6-Nitroveratraldehyde
CAS:	20357-25-9
Synonyms:	4,5-dimethoxy-2-nitrobenzaldehyde
Application:	DMNB is a vanillin compound, which is a type of DNA-PK inhibitor.

Technical Data

IUPAC Name:	4,5-dimethoxy-2-nitrobenzaldehyde
Description:	DMNB is a derivative of vanillin with 100-fold potency compared to vanillin, and acts as an inhibitor of DNA-dependent protein kinase (DNA-PK) (IC50 = 15 μM). DNA-PK is an enzyme involved in the non-homologous end-joining (NHEJ) pathway of double-stranded DNA break (DSB) repair in human cells.
Molecular Weight:	211.17
Molecular Formula:	C9H9NO5
Canonical SMILES:	COC1=C(C=C(C(=C1)C=O)[N+](=O)[O-])OC
InChI:	InChI=1S/C9H9NO5/c1-14-8-3-6(5-11)7(10(12)13)4-9(8)15-2/h3-5H,1-2H3
InChI Key:	YWSPWKXREVSQCA-UHFFFAOYSA-N
Boiling Point:	390.8 °C at 760 mmHg
Purity:	≥ 98 % by HPLC
Density:	1.312 g/cm³
Appearance:	Yellow powder
MDL:	MFCD00007134
LogP:	1.94770

GHS Hazard Statement:	H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Warning

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KR-20210057300-A	Novel compound for preventing or treating neuroinflammatory disease and pharmaceutical composition including the same	20191112
DE-102019210983-A1	Increasing the stability of agents for treating keratin material	20190724
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CN-110117254-A	The rich preparation method for Buddhist nun of card	20190620
US-2020330372-A1	Topical medicaments	20190418

PMID	Publication Date	Title	Journal
22835870	20120901	Modulation of DNA repair by pharmacological inhibitors of the PIKK protein kinase family	Bioorganic & medicinal chemistry letters
21513580	20110425	High susceptibility of metastatic cells derived from human prostate and colon cancer cells to TRAIL and sensitization of TRAIL-insensitive primary cells to TRAIL by 4,5-dimethoxy-2-nitrobenzaldehyde	Molecular cancer
20665530	20110201	Effects of titanocene dichloride derivatives on prostate cancer cells, specifically DNA damage-induced apoptosis	The Prostate
21589107	20101023	(2E)-1-(3-Bromo-phen-yl)-3-(4,5-dimeth-oxy-2-nitro-phen-yl)prop-2-en-1-one	Acta crystallographica. Section E, Structure reports online
20229010	20100401	Identification of volatile chemical signatures from plastic explosives by SPME-GC/MS and detection by ion mobility spectrometry	Analytical and bioanalytical chemistry

Complexity:	239
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	211.04807239
Formal Charge:	0
Heavy Atom Count:	15
Hydrogen Bond Acceptor Count:	5
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	211.04807239
Rotatable Bond Count:	3
Topological Polar Surface Area:	81.4 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.2