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Basic Description
| Synonyms | PD168608 | I0513 | F2121-0325 | BBL012568 | SY012198 | 1-isothiocyanato-4-methoxy benzene | 4-methoxy phenyl isothiocyanate | Benserazide hydrochloride [JAN] | EINECS 218-921-3 | FT-0618949 | FS-3847 | 1-Isothiocyanato-4-methoxybenzene | 1-isothiocyanato- |
|---|---|
| Specifications & Purity | ≥98% |
| Storage Temp | Argon charged |
| Product Description |
Description 4-Methoxyphenyl isothiocyanate has been used in the synthesis of: 3-benzyl-2-(4-methoxyphenyl)-3H-[1,2,4]triazolo-[5,1-b]quinazolin-9-one； 2-{[4-amino-3-(4-methylphenyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]acetyl}-N-arylhydrazinecarbothioamides |
Taxonomic Classification
Taxonomy Tree
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Kingdom
Organic compounds
- Superclass Benzenoids
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | Aniline and substituted anilines |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Methoxyanilines |
| Alternative Parents | Phenoxy compounds Methoxybenzenes Anisoles Alkyl aryl ethers Isothiocyanates Propargyl-type 1,3-dipolar organic compounds Organopnictogen compounds Organonitrogen compounds Hydrocarbon derivatives |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Methoxyaniline - Phenoxy compound - Anisole - Phenol ether - Methoxybenzene - Alkyl aryl ether - Isothiocyanate - Ether - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxygen compound - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as methoxyanilines. These are organic compound containing an aniline group substituted at one or more positions by a methoxy group. |
| External Descriptors | Not available |
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Associated Targets(Human)
CTSB
Tchem
Cathepsin B (3822 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Names and Identifiers
| Pubchem Sid | 488185075 |
|---|---|
| Pubchem Sid Url | https://pubchem.ncbi.nlm.nih.gov/substance/488185075 |
| IUPAC Name | 1-isothiocyanato-4-methoxybenzene |
| INCHI | InChI=1S/C8H7NOS/c1-10-8-4-2-7(3-5-8)9-6-11/h2-5H,1H3 |
| InChIKey | VRPQCVLBOZOYCG-UHFFFAOYSA-N |
| Smiles | COC1=CC=C(C=C1)N=C=S |
| Isomeric SMILES | COC1=CC=C(C=C1)N=C=S |
| WGK Germany | 3 |
| Molecular Weight | 165.21 |
| Beilstein | 606967 |
| Reaxy-Rn | 606967 |
| Reaxys-RN_link_address | https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=606967&ln= |
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
C of A & Other Certificates(BSE/TSE, COO):
Analytical Chart:
Find and download the COA for your product by matching the lot number on the packaging.
| Lot Number | Certificate Type | Date | Item |
|---|---|---|---|
 F2305615 |
Certificate of Analysis | Apr 27, 2023 | M473065 |
| F2305609 |
Certificate of Analysis | Apr 27, 2023 | M473065 |
| F2305612 |
Certificate of Analysis | Apr 27, 2023 | M473065 |
| F2305611 |
Certificate of Analysis | Apr 27, 2023 | M473065 |
| F2305610 |
Certificate of Analysis | Apr 27, 2023 | M473065 |
| F2305613 |
Certificate of Analysis | Apr 27, 2023 | M473065 |
| F2305616 |
Certificate of Analysis | Apr 27, 2023 | M473065 |
| F2305617 |
Certificate of Analysis | Apr 27, 2023 | M473065 |
Chemical and Physical Properties
| Solubility | It hydrolyzes in water. |
|---|---|
| Sensitivity | Moisture sensitive;Heat sensitive |
| Refractive Index | 1.6489 |
| Flash Point(°F) | >230°F |
| Flash Point(°C) | >110℃ |
| Boil Point(°C) | 281℃ |
| Melt Point(°C) | 18-20℃ |
| Molecular Weight | 165.210 g/mol |
| XLogP3 | 3.600 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 2 |
| Exact Mass | 165.025 Da |
| Monoisotopic Mass | 165.025 Da |
| Topological Polar Surface Area | 53.700 Ų |
| Heavy Atom Count | 11 |
| Formal Charge | 0 |
| Complexity | 157.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 0 |
| Covalently-Bonded Unit Count | 1 |
Alternative Products
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4-Methoxyphenyl IsothiocyanateStarting at $13.90
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