ML216 - ≥99% , CAS No.1430213-30-1

CAS: 1430213-30-1 Cat. No.: M302866 分子式: C₁₅H₉F₄N₅OS 分子量: 383.32 EC番号: 889-036-3

GRADE & PURITY ≥99%

Synonyms

CHEBI:92844 | Q27164600 | A857038 | 1-[4-Fluoro-3-(trifluoromethyl)phenyl]-3-[5-(4-pyridinyl)-1,3,4-thiadiaZol-2-yl]urea | WMCOYUSJXXCHFH-UHFFFAOYSA-N | AC-35514 | BCP16264 | EX-A1685 | ML216 | ML-216 | NCGC00189393-09 | MFCD24849400 | AKOS030526519 | MLS

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

同義語

CHEBI:92844 | Q27164600 | A857038 | 1-[4-Fluoro-3-(trifluoromethyl)phenyl]-3-[5-(4-pyridinyl)-1,3,4-thiadiaZol-2-yl]urea | WMCOYUSJXXCHFH-UHFFFAOYSA-N | AC-35514 | BCP16264 | EX-A1685 | ML216 | ML-216 | NCGC00189393-09 | MFCD24849400 | AKOS030526519 | MLS

仕様と純度

≥99%

保管条件

Store at -20°C

入荷

Ice chest + Ice pads

この製品は冷冷この冷このこの製品の運送が必要です。地上およびその他の経済サービスは利用できません。

純度

≥99%

名前と識別子

• パブケム・シド: 504770952
• パブケム・シド・ウル: https://pubchem.ncbi.nlm.nih.gov/substance/504770952
• カノニカル・スマイル: C1=CC(=C(C=C1NC(=O)NC2=NN=C(S2)C3=CC=NC=C3)C(F)(F)F)F
• IUPAC Name: 1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)urea
• InChIKey: WMCOYUSJXXCHFH-UHFFFAOYSA-N
• INCHI: 1S/C15H9F4N5OS/c16-11-2-1-9(7-10(11)15(17,18)19)21-13(25)22-14-24-23-12(26-14)8-3-5-20-6-4-8/h1-7H,(H2,21,22,24,25)
• 異性体SMILES: C1=CC(=C(C=C1NC(=O)NC2=NN=C(S2)C3=CC=NC=C3)C(F)(F)F)F
• 分子量: 383.32
• Reaxy-Rn: 23996265
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=23996265&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • 分類 Benzene and substituted derivatives
      • Subclass N-phenylureas

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 分類: Benzene and substituted derivatives
• Subclass: N-phenylureas
• Intermediate Tree Nodes: Not available
• Direct Parent: N-phenylureas
• Alternative Parents: Trifluoromethylbenzenes 1,3,4-thiadiazol-2-ylureas Fluorobenzenes Pyridines and derivatives Aryl fluorides Heteroaromatic compounds Ureas Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl fluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Trifluoromethylbenzene - N-phenylurea - 1,3,4-thiadiazol-2-ylurea - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Pyridine - Azole - Heteroaromatic compound - Thiadiazole - Urea - Carbonic acid derivative - Azacycle - Organoheterocyclic compound - Alkyl fluoride - Organofluoride - Organohalogen compound - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Carbonyl group - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Alkyl halide - Aromatic heteromonocyclic compound
• 説明: This compound belongs to the class of organic compounds known as n-phenylureas. These are compounds containing a N-phenylurea moiety, which is structurally characterized by a phenyl group linked to one nitrogen atom of a urea group.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

関連ターゲット（人間）

Caco-2 (12174 Activities)

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Liver (3974 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

RECQL Tbio ATP-dependent DNA helicase Q1 (5575 Activities)

Discover Target: RECQL

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

BLM Tchem Bloom syndrome protein (4248 Activities)

Discover Target: BLM

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

関連ターゲット（非人間）

Plasma (328 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

作用メカニズム

化学的性質と物理的性質

• 分子量: 383.300 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 3
• Exact Mass: 383.046 Da
• Monoisotopic Mass: 383.046 Da
• Topological Polar Surface Area: 108.000 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 491.000
• 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

参考文献

1. Yan Wu, Jun Zhang, Xintian Wang, Yuncong Xu, Jinxu Zheng.  (2023)  Saikosaponin-d regulates angiogenesis in idiopathic pulmonary fibrosis through angiopoietin/Tie-2 pathway.  ACTA HISTOCHEMICA,      [PMID:37837833] [10.1016/j.acthis.2023.152100]

よくある質問

What is the purity of this product?

This product is supplied at ≥99% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at ?20 °C. Freezer storage is required to maintain the specified shelf life.

How is this product shipped?

This product ships in an insulated container with ice pads. Unpack on arrival and transfer it to the storage condition stated above.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 1430213-30-1, the molecular formula is C15H9F4N5OS, and the molecular weight is 383.32 g/mol. InChIKey WMCOYUSJXXCHFH-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.