CD80-IN-3 - Moligand™,≥98% , CAS No.486449-65-4

CAS: 486449-65-4 Cat. No.: C651374 분자식: C₁₇H₁₀FN₃O₃ 분자량: 323.28 PubChem CID: 644103

등급 & 순도 Moligand™, ≥98%

Synonyms

LBEWFVRAHKOLOU-UHFFFAOYSA-N | CD80-IN-3 | benzoic acid, 4-(6-fluoro-3,5-dihydro-3-oxo-2H-pyrazolo[4,3-c]quinolin-2-yl)- | 4-(6-Fluoro-3-oxo-3,5-dihydro-2H-pyrazolo[4,3-c]quinolin-2-yl)benzoic acid | Benzoic acid, 4-(6-fluoro-3,5-dihydro-3-oxo-2H-pyrazolo[

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

개요

CD80-IN-3, a potent CD80 inhibitor, inhibits CD80/CD28 interaction with an EC50 of 630 nM and a Kd of 125 nM.

사양

동의어

LBEWFVRAHKOLOU-UHFFFAOYSA-N | CD80-IN-3 | benzoic acid, 4-(6-fluoro-3,5-dihydro-3-oxo-2H-pyrazolo[4,3-c]quinolin-2-yl)- | 4-(6-Fluoro-3-oxo-3,5-dihydro-2H-pyrazolo[4,3-c]quinolin-2-yl)benzoic acid | Benzoic acid, 4-(6-fluoro-3,5-dihydro-3-oxo-2H-pyrazolo[

사양 및 순도

Moligand™, ≥98%

보관 조건

Store at -20°C

배송

Ice chest + Ice pads

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등급

Moligand™

순수함

≥98%

이름과 식별자

정식 스마일

C1=CC2=C3C(=CN=C2C(=C1)F)C(=O)N(N3)C4=CC=C(C=C4)C(=O)O

IUPAC Name

4-(6-fluoro-3-oxo-1H-pyrazolo[4,3-c]quinolin-2-yl)benzoic acid

InChIKey

NLGJRBLPUVEYKC-UHFFFAOYSA-N

INCHI

1S/C17H10FN3O3/c18-13-3-1-2-11-14-12(8-19-15(11)13)16(22)21(20-14)10-6-4-9(5-7-10)17(23)24/h1-8,20H,(H,23,24)

이성체 SMILES

C1=CC2=C3C(=CN=C2C(=C1)F)C(=O)N(N3)C4=CC=C(C=C4)C(=O)O

PubChem CID

644103

분자량

323.28

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 분류 Azoles
      • Subclass Pyrazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 분류: Azoles
• Subclass: Pyrazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyrazoles
• Alternative Parents: Haloquinolines Benzoic acids Benzoyl derivatives Pyridines and derivatives Pyrazolones Aryl fluorides Vinylogous amides Heteroaromatic compounds Lactams Azacyclic compounds Carboxylic acids Monocarboxylic acids and derivatives Organofluorides Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Organooxygen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Haloquinoline - Phenylpyrazole - Quinoline - Benzoic acid or derivatives - Benzoic acid - Benzoyl - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Pyridine - Pyrazolinone - Heteroaromatic compound - Vinylogous amide - Lactam - Azacycle - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Organooxygen compound - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organohalogen compound - Organofluoride - Organonitrogen compound - Aromatic heteropolycyclic compound
• 설명: This compound belongs to the class of organic compounds known as phenylpyrazoles. These are compounds containing a phenylpyrazole skeleton, which consists of a pyrazole bound to a phenyl 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

화학 및 물리적 특성

• 용해성: DMSO : 35.71 mg/mL (110.46 mM; Need ultrasonic)
• 분자량: 323.280 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 2
• Exact Mass: 323.071 Da
• Monoisotopic Mass: 323.071 Da
• Topological Polar Surface Area: 82.500 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 523.000
• 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

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 is the purity of this product?

This product is supplied at ≥98% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

What is Moligand??

Moligand? is one of Aladdin Scientific's premium product lines, formulated for high-purity applications across multiple workflows. Compared to standard grades in the same workflow, Moligand? products typically offer tighter specifications, more rigorous QC, and stronger lot-to-lot consistency.

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.

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

The CAS Number is 486449-65-4, the molecular formula is C17H10FN3O3, and the molecular weight is 323.28 g/mol. InChIKey NLGJRBLPUVEYKC-UHFFFAOYSA-N.