ML216 - ≥99% , CAS No.1430213-30-1

CAS: 1430213-30-1 Cat. No.: M302866 분자식: C₁₅H₉F₄N₅OS 분자량: 383.32 EC 번호: 889-036-3

등급 & 순도 ≥99%

Synonyms

1-[4-Fluoro-3-(trifluoromethyl)phenyl]-3-[5-(4-pyridinyl)-1,3,4-thiadiaZol-2-yl]urea|ML216|ML-216|1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)urea|Neodymium Nickel Oxide (NdNiO3) Sputtering Targets|1-[4-FLUORO-3-(TRIFLUOROMETHYL)PHENYL]-3-[5-(PYRIDIN-4-YL)-1,3,4-THIADIAZOL-2-YL]UREA|1-[4-Fluoro-3-(trifluoromethyl)phenyl]-3-[5-(4-pyridinyl)-1,3,4-t hiadiazol-2-yl]ure|1-(4-Fluoro-3-(trifluoromethyl)phenyl)-3-(5-(pyridin-4-yl)-1,3,4-thiadiazol-2-yl)urea

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

사양

동의어

1-[4-Fluoro-3-(trifluoromethyl)phenyl]-3-[5-(4-pyridinyl)-1,3,4-thiadiaZol-2-yl]urea | ML216 | ML-216 | 1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)urea | Neodymium Nickel Oxide (NdNiO3) Sputtering Targets | 1-[4-FLUORO-3-(TRIFLUOROMETHYL)PHENYL]-3-[5-(PYRIDIN-4-YL)-1,3,4-THIADIAZOL-2-YL]UREA | 1-[4-Fluo Show more

사양 및 순도

≥99%

보관 조건

Store at -20°C

배송

Ice chest + Ice pads

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순수함

≥99%

이름과 식별자

Pubchem Sid

504770952

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504770952

정식 스마일

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)

이성체 SMILES

C1=CC(=C(C=C1NC(=O)NC2=NN=C(S2)C3=CC=NC=C3)C(F)(F)F)F

분자량

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
    • 분류 Benzene and substituted derivatives
      • Subclass N-phenylureas

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 분류: 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
• 설명: 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

관련 대상(인간)

Caco-2 (12174 Activities)

Explore this target

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

Liver (3974 Activities)

Explore this target

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

관련 대상(비인간)

Plasma (328 Activities)

Explore this target

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

작용 메커니즘

화학 및 물리적 특성

• 분자량: 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

자주 묻는 질문

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.