IT 901 - ≥98%(HPLC) , CAS No.1584121-99-2

CAS: 1584121-99-2 Cat. No.: I287433 분자식: C₁₇H₁₄N₂O₄S 분자량: 342.37

GRADE & PURITY ≥98%(HPLC)

Synonyms

5-[(2,4-Dimethoxy-1-naphthalenyl)methylene]dihydro-2-thioxo-4,6(1H,5H)-pyrimidinedione

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

동의어

5-[(2,4-Dimethoxy-1-naphthalenyl)methylene]dihydro-2-thioxo-4,6(1H,5H)-pyrimidinedione

사양 및 순도

≥98%(HPLC)

생화학 및 생리적 메커니즘

c-Rel inhibitor (IC50= 3μM). Inhibits IL-2 expression in activated T-cellsin vitro. Reduces severity of graft-versus-host disease following hematopoietic stem cell transplant (HSCT) and inhibits growth of human B-cell lymphoma xenografts in mice. Inhibits

보관 조건

Store at -20°C

배송

Ice chest + Ice pads

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작업 유형

INHIBITOR

순수함

≥98%(HPLC)

이름과 식별자

정식 스마일

COC1=CC(=C(C2=CC=CC=C21)C=C3C(=O)NC(=S)NC3=O)OC

IUPAC Name

5-[(2,4-dimethoxynaphthalen-1-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

InChIKey

JHOPCCOYRKEHQU-UHFFFAOYSA-N

INCHI

1S/C17H14N2O4S/c1-22-13-8-14(23-2)11(9-5-3-4-6-10(9)13)7-12-15(20)18-17(24)19-16(12)21/h3-8H,1-2H3,(H2,18,19,20,21,24)

이성체 SMILES

COC1=CC(=C(C2=CC=CC=C21)C=C3C(=O)NC(=S)NC3=O)OC

분자량

342.37

Reaxy-Rn

29168449

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=29168449&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • 분류 Naphthalenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 분류: Naphthalenes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Naphthalenes
• Alternative Parents: Thiobarbituric acid derivatives Anisoles Alkyl aryl ethers Diazinanes Thioureas Carboxylic acids and derivatives Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Naphthalene - Thiobarbiturate - Anisole - Phenol ether - Alkyl aryl ether - 1,3-diazinane - Thiourea - Carboxylic acid derivative - Ether - Azacycle - Organoheterocyclic compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxygen compound - Organic oxide - Organic nitrogen compound - Organooxygen compound - Organosulfur compound - Carbonyl group - Aromatic heteropolycyclic compound
• 설명: This compound belongs to the class of organic compounds known as naphthalenes. These are compounds containing a naphthalene moiety, which consists of two fused benzene rings.
• 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

화학 및 물리적 특성

• 용해성: Solvent:DMSO, Max Conc. mg/mL: 34.24, Max Conc. mM: 100
• 분자량: 342.400 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 342.067 Da
• Monoisotopic Mass: 342.067 Da
• Topological Polar Surface Area: 109.000 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 555.000
• 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 are the CAS number, molecular formula and molecular weight?

The CAS Number is 1584121-99-2, the molecular formula is C17H14N2O4S, and the molecular weight is 342.37 g/mol. InChIKey JHOPCCOYRKEHQU-UHFFFAOYSA-N.

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.

How should this product be stored?

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

What is the purity of this product, and how is it determined?

This product is supplied at ≥98% purity, determined by HPLC. Lot-specific values are stated on the Certificate of Analysis.

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.