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20357-25-9 molecular structure
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4,5-dimethoxy-2-nitrobenzaldehyde

ChemBase ID: 28224
Molecular Formular: C9H9NO5
Molecular Mass: 211.17146
Monoisotopic Mass: 211.04807239
SMILES and InChIs

SMILES:
[N+](=O)(c1cc(c(cc1C=O)OC)OC)[O-]
Canonical SMILES:
COc1cc([N+](=O)[O-])c(cc1OC)C=O
InChI:
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

Cite this record

CBID:28224 http://www.chembase.cn/molecule-28224.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4,5-dimethoxy-2-nitrobenzaldehyde
IUPAC Traditional name
4,5-dimethoxy-2-nitrobenzaldehyde
Synonyms
6-Nitroveratraldehyde
6-Nitroveratraldehyde
4,5-Dimethoxy-2-nitrobenzaldehyde
6-Nitroveratraldehyde
4,5-Dimethoxy-2-formylnitrobenzene
3,4-Dimethoxy-6-nitrobenzaldehyde
DMNB
4,5-Dimethoxy-6-nitrobenzaldehyde
4,5-Dimethoxy-2-nitrobenzaldehyde
6-硝基藜芦醛
CAS Number
20357-25-9
EC Number
243-762-1
MDL Number
MFCD00007134
Beilstein Number
395599
PubChem SID
160991531
24856896
24724470
PubChem CID
88505

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.3103899  LogD (pH = 7.4) 1.3103899 
Log P 1.3103899  Molar Refractivity 51.8889 cm3
Polarizability 19.258854 Å3 Polar Surface Area 78.67 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
DMSO: soluble22 mg/mL expand Show data source
Apperance
yellow solid expand Show data source
Melting Point
131-133 °C(lit.) expand Show data source
131-135°C expand Show data source
132-133°C expand Show data source
133.2-134.5 °C expand Show data source
Storage Warning
Air & Light Sensitive expand Show data source
IRRITANT expand Show data source
Irritant/Light Sensitive/Store under Argon expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
≥98% (HPLC) expand Show data source
80% expand Show data source
96% expand Show data source
97% expand Show data source
Grade
technical grade expand Show data source
Linear Formula
O2NC6H2-3,4-(OCH3)2CHO expand Show data source
Empirical Formula (Hill Notation)
C9H9NO5 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - D9192 external link
Biochem/physiol Actions
DNA-dependent protein kinase (DNA-PK) inhibitor (IC50 = 15 μM), an enzyme involved in the non-homologous end-joining (NHEJ) pathway of double-stranded DNA break (DSB) repair in human cells.
Sigma Aldrich - 279609 external link
Packaging
5, 25 g in poly bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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