5-[(E)-2-nitroethenyl]-2H-1,3-benzodioxole

• ChemBase ID: 110921
• Molecular Formular: C9H7NO4
• Molecular Mass: 193.15618
• Monoisotopic Mass: 193.03750771
• SMILES: [O-][N+](=O)/C=C/c1ccc2OCOc2c1
• Canonical SMILES: [O-][N+](=O)/C=C/c1ccc2c(c1)OCO2
• InChI: InChI=1S/C9H7NO4/c11-10(12)4-3-7-1-2-8-9(5-7)14-6-13-8/h1-5H,6H2
• InChIKey: KFLWBZPSJQPRDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(E)-2-nitroethenyl]-2H-1,3-benzodioxole; 5-(2-nitroethenyl)-2H-1,3-benzodioxole
• IUPAC Traditional name: 5-[(E)-2-nitroethenyl]-2H-1,3-benzodioxole; 5-(2-nitroethenyl)-2H-1,3-benzodioxole
• Synonyms: MNS (3,4-Methylenedioxy-β-nitrostyrene); 3,4-methylenedioxy-beta-nitrostyrene; MNS; 1-(3,4-Methylenedioxy)phenyl-2-nitroethene; MNS; 3,4-Methylenedioxy-beta-nitrostyrene; 3,4-METHYLENEDIOXY-β-NITRO STYRENE; 5-(2-nitroethenyl)-2H-1,3-benzodioxole; 3,4-亚甲二氧基-β-硝基苯乙烯

Database IDs

• CAS Number: 1485-00-3
• MDL Number: MFCD00014575
• Beilstein Number: 192350
• PubChem SID: 162096581
• PubChem CID: 672296

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.7598815
• LogD (pH = 7.4): 1.7598815
• Log P: 1.7598815
• Molar Refractivity: 46.811 cm^3
• Polarizability: 18.273912 Å^3
• Polar Surface Area: 61.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO: ≥5 mg/mL; H2O: <2 mg/mL
• Apperance: yellow to green solid
• Melting Point: 159-163°C; 54 - 56°C
• Hydrophobicity(logP): 1.784

Safety Information

• Storage Warning: Light Sensitive
• RTECS: WL5270000
• European Hazard Symbols: Toxic (T); X; Irritant (Xi)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 22-36/37/38; 25-36/37/38
• Safety Statements: 26-36/37; 26-45
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-P301 + P310-P305 + P351 + P338; P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 3

Pharmacology Properties

• Target: Others

Product Information

• Purity: ≥98% (HPLC); 95%; 98%
• Salt Data: Free Base
• Empirical Formula (Hill Notation): C9H7NO4

DETAILS

Sigma Aldrich - M7445

Biochem/physiol Actions
Src and Syk kinase inhibitor that prevents phosphorylation and cytoskeletal association of GPIIb/IIIa and talin.