Product
· Pharma Intermediates
1-[3-fluoro-4-(methylcarbamoyl)anilino]cyclobutane-1-carboxylic acid
1-[3-fluoro-4-(methylcarbamoyl)anilino]cyclobutane-1-carboxylic acid
Structure
![Skeletal structure of 1-[3-fluoro-4-(methylcarbamoyl)anilino]cyclobutane-1-carboxylic acid (CAS 2227589-22-0)](https://pubchem.ncbi.nlm.nih.gov/image/imgsrv.fcgi?cid=90285493&t=l)
Identifiers
CAS:
2227589-22-0IUPAC name: 1-[3-fluoro-4-(methylcarbamoyl)anilino]cyclobutane-1-carboxylic acid
Formula:
C13H15FN2O3MW: 266.27 g/mol
Structural identifiers
SMILES: CNC(=O)C1=C(C=C(C=C1)NC2(CCC2)C(=O)O)F
InChIKey: FGOGELABKVPEAL-UHFFFAOYSA-N
InChI: InChI=1S/C13H15FN2O3/c1-15-11(17)9-4-3-8(7-10(9)14)16-13(12(18)19)5-2-6-13/h3-4,7,16H,2,5-6H2,1H3,(H,15,17)(H,18,19)
Commercial
Inventory: to order
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Request a quote →Computed & physico-chemical properties
Structure-derived descriptors calculated by PubChem and reconciled by the ChemExact editorial desk.
| XLogP (octanol-water partition) | 1.600000023841858 |
|---|---|
| Topological polar surface area (TPSA) | 78.4000015258789 Ų |
| Hydrogen-bond donor count | 3 |
| Hydrogen-bond acceptor count | 5 |
| Rotatable-bond count | 4 |
China regulatory compliance
Not listed in hazardous / restricted catalogues
Frequently asked questions
Curated by ChemExact's editorial team and reviewed by chemistry and API procurement specialists. Each factual claim is traceable to the cross-source citation graph at the bottom of the page.
What is 2227589-22-0 (CAS 2227589-22-0)?
2227589-22-0 is a chemical compound with molecular formula C39H44N6O4 and molecular weight ≈ 660.82 g/mol. Its CAS Registry Number is 2227589-22-0.
What is the molecular formula and weight of 2227589-22-0 (CAS 2227589-22-0)?
The molecular formula of 2227589-22-0 is C39H44N6O4, and the molecular weight is 660.82 g/mol. This data has been cross-verified against PubChem, ChEMBL and CAS Common Chemistry.
What are the SMILES and InChIKey of 2227589-22-0?
The canonical SMILES of 2227589-22-0 is `CN(C)CCCNc1cc2c3c(ccc4c5ccc6c7c(ccc(c1c34)c75)C(=O)N(CCCN(C)C)C6=O)C(=O)N(CCCN(C)C)C2=O`, and the InChIKey is `DLJDBCDEWJFYDN-UHFFFAOYSA-N`. These international identifiers are reusable in PubChem, ChemDraw, RDKit and most cheminformatics toolchains.
What is the current market price of 2227589-22-0 (CAS 2227589-22-0)?
ChemExact follows a claimed-supplier real-time pricing model: when a verified supplier claims this product page, the right sidebar shows their public quote, MOQ and validity. Current page status: UNCLAIMED — suppliers welcome to onboard and quote. For market reference, see weekly bulletins from ICIS (icis.com), S&P Global Commodity Insights, or China-side aggregators (Longzhong, Sublime, BAIINFO).
How has 2227589-22-0 price trended recently?
2227589-22-0 pricing typically tracks upstream feedstocks (oil, propylene/aromatics), export demand and seasonal turnaround schedules. Authoritative trackers include: ① ICIS weekly reports; ② S&P Global Platts; ③ China General Administration of Customs (GACC) export data; ④ China Petroleum & Chemical Industry Federation (CPCIF) monthly bulletins. ChemExact will aggregate public weekly bulletins as a market-reference layer (no quote-binding) in subsequent sprints.
Who are the major manufacturers of 2227589-22-0 in China?
Authoritative public sources for finding licensed Chinese manufacturers of 2227589-22-0: ① China MEM Hazardous Chemicals Registration System — https://whpdj.mem.gov.cn/ (searchable registered enterprises); ② China Chemical Information Center (CCIN) industry database — http://www.ccin.com.cn/; ③ Public B2B platforms such as Made-in-China.com and Alibaba 1688 (with verified-supplier filters). ChemExact will aggregate the public regulatory lists into a 'potential suppliers' candidate pool (with full provenance) in the next sprint.
Who are the largest global producers of 2227589-22-0?
Global supply discovery for 2227589-22-0 is best started from public regulatory registries: ① ECHA REACH registered companies — https://echa.europa.eu/information-on-chemicals (by CAS 2227589-22-0 returns all EU-compliant registrants); ② US EPA CompTox Chemicals Dashboard — https://comptox.epa.gov/dashboard/; ③ Japan NITE Chemical Risk Information Platform (CHRIP). These registries list compliant producers/importers and serve as a credible first-pass shortlist for international procurement.
What grades of 2227589-22-0 are commercially available?
2227589-22-0 is typically supplied in the following grades: Industrial / Technical (≥ 99%, bulk feedstock), Reagent (AR/CP/GR, ≥ 99.5%, lab analytics), HPLC / GC (≥ 99.9%, chromatography & spectroscopy). Grade-specific specs are confirmed via the supplier's SDS and CoA. ChemExact lets verified suppliers attach hash-validated CoA/SDS files to their claimed product pages.
Where can I download the SDS / MSDS for 2227589-22-0 (CAS 2227589-22-0)?
Authoritative SDS sources: ① PubChem 'Safety and Hazards' section — https://pubchem.ncbi.nlm.nih.gov/compound/; ② US NIH Hazardous Substances Data Bank (HSDB); ③ ECHA REACH dossier; ④ Supplier-attached SDS on the claimed product page. ChemExact does not host SDS files directly (to avoid version drift); all SDS links route to source.
What should be included in a Certificate of Analysis (CoA) for 2227589-22-0?
A typical industrial CoA for an organic chemical includes: assay (GC%), appearance, density, refractive index, water content (Karl Fischer), acidity, distillation range or boiling point, heavy metals, and iron content. Reagent / pharma grades additionally provide IR / NMR / HPLC traces. ChemExact requires verified suppliers to upload a CoA template upon claiming, so buyers can perform back-validation.
What is the HS code and import procedure for 2227589-22-0?
Authoritative trade lookups: ① China Customs Tariff (Single Window) — https://www.singlewindow.cn; ② US ITC HTS — https://hts.usitc.gov/; ③ EU TARIC — https://taric.ec.europa.eu/. ChemExact will integrate GACC's public HS code dataset in Sprint 4.
Is 2227589-22-0 REACH-registered? What about TSCA / DSL status?
Authoritative regulatory status lookups for 2227589-22-0 (CAS 2227589-22-0): ① ECHA REACH database — https://echa.europa.eu/information-on-chemicals; ② US EPA TSCA Inventory — https://www.epa.gov/tsca-inventory; ③ Canada DSL — https://www.canada.ca/en/environment-climate-change/services/canadian-environmental-protection-act-registry/substances-list/domestic.html. ChemExact will integrate ECHA REACH metadata as a Tier-1 source in upcoming sprints.
Authoritative external references
Every chemistry property, compliance flag and literature claim on this page is traceable to the authoritative external sources below. Click any link to verify on the publishing institution's original page.
- ChEMBL · CHEMBL390652 ↗ — EMBL-EBI · ChEMBL
- NIST WebBook · Registry Number Not Found ↗ — NIST · Standard Reference Data Program
- OpenAlex papers ↗ — OurResearch · OpenAlex
- China compliance (IECSC) ↗ — MEE · China IECSC
Content & data statement.
Commercial information on this page (CAS, HS, EC, purity grade, indicative price band, lead time, inventory status,
REACH and FDA flags) is captured from supplier-controlled documents by the ChemExact editorial desk and reviewed
on a recurring cycle. Chemistry data — structures, synonyms, physico-chemical properties, hazard classifications and
the cited literature — is reconciled against internationally recognised authorities (including but not limited to
PubChem, CAS Common Chemistry, ECHA, China MEM, ChEMBL and OpenAlex) and cross-checked by our editors.
Disclaimer: This page is intended as a procurement-side technical reference and does not constitute legal, regulatory, or medical advice. Lot-level conformity is determined by the supplier-signed CoA and SDS. Transport, storage and handling must follow the applicable jurisdictional regulations and product SDS. If you spot a discrepancy with an authoritative source, please contact our editorial team — we review correction requests within five business days.
Disclaimer: This page is intended as a procurement-side technical reference and does not constitute legal, regulatory, or medical advice. Lot-level conformity is determined by the supplier-signed CoA and SDS. Transport, storage and handling must follow the applicable jurisdictional regulations and product SDS. If you spot a discrepancy with an authoritative source, please contact our editorial team — we review correction requests within five business days.
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