4,5-dimethoxy-2-nitrobenzaldehyde

• ChemBase ID: 28224
• Molecular Formular: C9H9NO5
• Molecular Mass: 211.17146
• Monoisotopic Mass: 211.04807239
• 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

NAMES AND DATABASE IDS

Names

• 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

Database IDs

• 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

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.3103899
• LogD (pH = 7.4): 1.3103899
• Log P: 1.3103899
• Molar Refractivity: 51.8889 cm^3
• Polarizability: 19.258854 Å^3
• Polar Surface Area: 78.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO: soluble22 mg/mL
• Apperance: yellow solid
• Melting Point: 131-133 °C(lit.); 131-135°C; 132-133°C; 133.2-134.5 °C

Safety Information

• Storage Warning: Air & Light Sensitive; IRRITANT; Irritant/Light Sensitive/Store under Argon
• German water hazard class: 3
• TSCA Listed: false; 否
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98% (HPLC); 80%; 96%; 97%
• Grade: technical grade
• Linear Formula: O2NC6H2-3,4-(OCH3)2CHO
• Empirical Formula (Hill Notation): C9H9NO5

DETAILS

Sigma Aldrich - D9192

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

Packaging
5, 25 g in poly bottle