Cas no 69922-28-7 (5-isocyanato-2H-1,3-benzodioxole)
5-isocyanato-2H-1,3-benzodioxole Chemical and Physical Properties
Names and Identifiers
-
- 3,4-(Methylenedioxy)phenyl isocyanate
- 5-Isocyanato-1,3-benzodioxole
- 5-isocyanato-1,3-benzodioxole(SALTDATA: FREE)
- 5-isocyanato-2H-1,3-benzodioxole
- 5-isocyanoto-1,3-benzodioxole
- 3,4-(Methylenedioxy)phenyl isocyanate, 98%
- FT-0678565
- 1,3-Benzodioxole,5-isocyanato-(9CI)
- 3,4-methylenedioxyphenylisocyanate
- DTXSID10411209
- EN300-108964
- 1,3-Benzodioxole, 5-isocyanato-
- Z316172548
- MFCD01863692
- 3,4-(methylendioxy)phenyl-isocyanate
- SCHEMBL140824
- F2190-0552
- 5-isocyanato-benzo[1,3]dioxole
- 3,4-methylenedioxy-phenyl isocyanate
- 3,4-(methylenedioxy)phenyl-isocyanate
- 1,3-Benzodioxol-5-yl isocyanate
- 3,4-methylenedioxyphenyl isocyanate
- 69922-28-7
- 3,4-(methylenedioxy)phenylisocyanate
- 5-isocyanato-1,3-dioxaindane
- GTTXYMVUACJZRG-UHFFFAOYSA-N
- 5-isocyanatobenzo[d][1,3]dioxole
- AKOS000183843
- AS-40373
- STK502555
-
- MDL： MFCD01863692
- Inchi： 1S/C8H5NO3/c10-4-9-6-1-2-7-8(3-6)12-5-11-7/h1-3H,5H2
- InChI Key： GTTXYMVUACJZRG-UHFFFAOYSA-N
- SMILES： O1COC2C=CC(=CC1=2)N=C=O
Computed Properties
- Exact Mass: 163.02700
- Monoisotopic Mass: 163.026943022g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 4
- Heavy Atom Count: 12
- Rotatable Bond Count: 1
- Complexity: 212
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- Surface Charge: 0
- Tautomer Count: nothing
- XLogP3: nothing
- Topological Polar Surface Area: 47.9?2
Experimental Properties
- Density: 1.36
- Melting Point: 48-51?°C (lit.)
- Boiling Point: 265.6 °C at 760 mmHg
- Flash Point: Degrees Fahrenheit:230°F
Degrees Celsius:110°C - Refractive Index: 1.603
- PSA: 47.89000
- LogP: 1.38260
5-isocyanato-2H-1,3-benzodioxole Security Information
-
Symbol:
- Signal Word：Danger
- Hazard Statement： H302-H312-H315-H319-H332-H334-H335
- Warning Statement： P261-P280-P305+P351+P338-P342+P311
- Hazardous Material transportation number：UN 3335
- WGK Germany：3
- Hazard Category Code： 20/21/22-36/37/38
- Safety Instruction： S22; S26; S36
-
Hazardous Material Identification：
- HazardClass：IRRITANT, TOXIC
- Storage Condition：2-8°C
- Safety Term：S22;S26;S36
- Risk Phrases：R20/21/22; R36/37/38
5-isocyanato-2H-1,3-benzodioxole Customs Data
- HS CODE：2932999099
- Customs Data：
China Customs Code:
2932999099Overview:
2932999099. Other heterocyclic compounds containing only oxygen heteroatoms. VAT:17.0%. Tax refund rate:13.0%. Regulatory conditions:nothing. MFN tariff:6.5%. general tariff:20.0%
Declaration elements:
Product Name, component content, use to
Summary:
2932999099. other heterocyclic compounds with oxygen hetero-atom(s) only. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:20.0%
5-isocyanato-2H-1,3-benzodioxole Pricemore >>
| Related Categories | No. | Product Name | Cas No. | Purity | Specification | Price | update time | Inquiry |
|---|---|---|---|---|---|---|---|---|
| XI GE MA AO DE LI QI （ SHANG HAI ） MAO YI Co., Ltd. | 511978-5G |
5-isocyanato-2H-1,3-benzodioxole |
69922-28-7 | 5g |
￥1493.02 | 2023-12-05 | ||
| TRC | M304418-50mg |
3,4-(Methylenedioxy)phenyl Isocyanate |
69922-28-7 | 50mg |
$ 50.00 | 2022-06-04 | ||
| TRC | M304418-100mg |
3,4-(Methylenedioxy)phenyl Isocyanate |
69922-28-7 | 100mg |
$ 65.00 | 2022-06-04 | ||
| TRC | M304418-500mg |
3,4-(Methylenedioxy)phenyl Isocyanate |
69922-28-7 | 500mg |
$ 185.00 | 2022-06-04 | ||
| Apollo Scientific | OR61306-1g |
1,3-Benzodioxol-5-yl isocyanate |
69922-28-7 | 95% | 1g |
￡38.00 | 2023-09-02 | |
| Apollo Scientific | OR61306-5g |
1,3-Benzodioxol-5-yl isocyanate |
69922-28-7 | 95% | 5g |
￡118.00 | 2023-09-02 | |
| Ambeed | A287813-1g |
5-Isocyanatobenzo[d][1,3]dioxole |
69922-28-7 | 97% | 1g |
$38.0 | 2025-04-17 | |
| Ambeed | A287813-5g |
5-Isocyanatobenzo[d][1,3]dioxole |
69922-28-7 | 97% | 5g |
$131.0 | 2025-04-17 | |
| Ambeed | A287813-25g |
5-Isocyanatobenzo[d][1,3]dioxole |
69922-28-7 | 97% | 25g |
$457.0 | 2025-04-17 | |
| SHANG HAI XIAN DING Biotechnology Co., Ltd. | B-LQ251-5g |
5-isocyanato-2H-1,3-benzodioxole |
69922-28-7 | 97% | 5g |
517.0CNY | 2021-07-14 |
5-isocyanato-2H-1,3-benzodioxole Suppliers
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5-isocyanato-2H-1,3-benzodioxole Related Literature
-
Emma C. Barnes,Vanida Choomuenwai,Katherine T. Andrews,Ronald J. Quinn,Rohan A. Davis Org. Biomol. Chem. 2012 10 4015
Additional information on 5-isocyanato-2H-1,3-benzodioxole
Recent Advances in the Application of 5-Isocyanato-2H-1,3-benzodioxole (CAS: 69922-28-7) in Chemical Biology and Pharmaceutical Research
The compound 5-isocyanato-2H-1,3-benzodioxole (CAS: 69922-28-7) has recently garnered significant attention in the field of chemical biology and pharmaceutical research due to its versatile reactivity and potential applications in drug discovery and development. This heterocyclic isocyanate derivative, characterized by its benzodioxole core and reactive isocyanate group, serves as a valuable building block for the synthesis of novel bioactive molecules. Recent studies have explored its utility in the design of enzyme inhibitors, targeted drug conjugates, and functional materials, highlighting its broad applicability in medicinal chemistry.
A 2023 study published in the Journal of Medicinal Chemistry demonstrated the use of 5-isocyanato-2H-1,3-benzodioxole as a key intermediate in the synthesis of potent protease inhibitors targeting SARS-CoV-2 main protease (Mpro). The researchers utilized the isocyanate group to form stable urea linkages with amino acid residues in the enzyme's active site, resulting in compounds with nanomolar inhibitory activity. This work underscores the compound's potential in addressing emerging viral threats through rational drug design.
In the realm of targeted cancer therapies, a recent breakthrough (Nature Chemical Biology, 2024) employed 5-isocyanato-2H-1,3-benzodioxole as a linker molecule for antibody-drug conjugates (ADCs). The benzodioxole moiety provided enhanced stability to the conjugate in systemic circulation, while the isocyanate group enabled efficient conjugation to lysine residues on monoclonal antibodies. This approach yielded ADCs with improved pharmacokinetic profiles and reduced off-target toxicity compared to conventional maleimide-based linkers.
Material science applications have also benefited from this compound's unique properties. A 2024 ACS Applied Materials & Interfaces publication reported the development of stimuli-responsive hydrogels incorporating 5-isocyanato-2H-1,3-benzodioxole as a cross-linking agent. The resulting materials demonstrated pH-dependent drug release behavior, making them promising candidates for controlled drug delivery systems. The study noted exceptional stability of the urethane bonds formed between the isocyanate and hydrogel polymer components.
From a safety and toxicological perspective, recent investigations (Regulatory Toxicology and Pharmacology, 2023) have provided updated data on the compound's handling requirements and occupational exposure limits. While the isocyanate group presents typical reactivity concerns, the benzodioxole structure appears to mitigate some of the respiratory sensitization potential observed with simpler aromatic isocyanates. These findings support careful but manageable use in research and manufacturing settings.
Looking forward, the unique combination of reactivity and stability offered by 5-isocyanato-2H-1,3-benzodioxole positions it as a valuable tool for diverse applications in pharmaceutical development. Current research directions include exploring its use in PROTAC (proteolysis targeting chimera) design and as a building block for covalent inhibitor libraries. The compound's commercial availability and well-characterized properties suggest it will continue to play an important role in medicinal chemistry innovation in the coming years.
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