2,3-dimethoxy-1,4-dihydronaphthalene-1,4-dione

• ChemBase ID: 155707
• Molecular Formular: C12H10O4
• Molecular Mass: 218.2054
• Monoisotopic Mass: 218.0579088
• SMILES: COC1=C(C(=O)c2ccccc2C1=O)OC
• Canonical SMILES: COC1=C(OC)C(=O)c2c(C1=O)cccc2
• InChI: InChI=1S/C12H10O4/c1-15-11-9(13)7-5-3-4-6-8(7)10(14)12(11)16-2/h3-6H,1-2H3
• InChIKey: ZEGDFCCYTFPECB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dimethoxy-1,4-dihydronaphthalene-1,4-dione
• IUPAC Traditional name: DMNQ
• Synonyms: DMNQ; 2,3-Dimethoxy-1,4-naphthoquinone

Database IDs

• CAS Number: 6956-96-3
• MDL Number: MFCD00184331
• PubChem SID: 24278374; 162249845
• PubChem CID: 3136

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.68265736
• LogD (pH = 7.4): 0.68265736
• Log P: 0.68265736
• Molar Refractivity: 59.6204 cm^3
• Polarizability: 21.917805 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: solid

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: -20°C

Product Information

• Purity: ≥99%
• Empirical Formula (Hill Notation): C12H10O4
• Classification: Rare Genuine Natural Compounds

DETAILS

Sigma Aldrich - D5439

Application
Used to study the role of ROS in cell toxicity, apoptosis, and necrosis.