J 113863 - ≥98% , CAS No.353791-85-2

CAS: 353791-85-2 Cat. No.: J335966 분자식: C₃₀H₃₇Cl₂IN₂O₂ 분자량: 655.44 PubChem CID: 6918496

등급 & 순도 ≥98%

Synonyms

MFCD00000048 | F81765 | UCB 35625 | 1,4-cis-1-(1-Cycloocten-1-ylmethyl)-4-[[(2,7-dichloro-9H-xanthen-9-yl)carbonyl]amino]-1-ethylpiperidinium iodide | 2-amino-4-carboxy-1-chlorobenzene | H942HGF14D | MS-30985 | trans-j-113863 | Piperidinium, 1-(1-cyclooct

Storage

Store at 2-8°C

Shipped In

Wet ice

개요

J 113863 is a potent CKR-1 (CCR1) chemokine receptor antagonist. J 113863 displays high selectivity for human, but not mouse, CCR3 receptors.

사양

동의어

MFCD00000048 | F81765 | UCB 35625 | 1,4-cis-1-(1-Cycloocten-1-ylmethyl)-4-[[(2,7-dichloro-9H-xanthen-9-yl)carbonyl]amino]-1-ethylpiperidinium iodide | 2-amino-4-carboxy-1-chlorobenzene | H942HGF14D | MS-30985 | trans-j-113863 | Piperidinium, 1-(1-cyclooct

사양 및 순도

≥98%

보관 조건

Store at 2-8°C

배송

Wet ice

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작업 유형

ANTAGONIST

순수함

≥98%

이름과 식별자

정식 스마일

CC[N+]1(CCC(CC1)NC(=O)C2C3=C(C=CC(=C3)Cl)OC4=C2C=C(C=C4)Cl)CC5=CCCCCCC5.[I-]

IUPAC Name

2,7-dichloro-N-[1-[[(1E)-cycloocten-1-yl]methyl]-1-ethylpiperidin-1-ium-4-yl]-9H-xanthene-9-carboxamide;iodide

InChIKey

FOAFBMYSXIGAOX-LQGGPMKRSA-N

INCHI

1S/C30H36Cl2N2O2.HI/c1-2-34(20-21-8-6-4-3-5-7-9-21)16-14-24(15-17-34)33-30(35)29-25-18-22(31)10-12-27(25)36-28-13-11-23(32)19-26(28)29;/h8,10-13,18-19,24,29H,2-7,9,14-17,20H2,1H3;1H/b21-8+;

이성체 SMILES

CC[N+]1(CCC(CC1)NC(=O)C2C3=C(C=CC(=C3)Cl)OC4=C2C=C(C=C4)Cl)C/C/5=C/CCCCCC5.[I-]

RTECS

TN4770000

PubChem CID

6918496

분자량

655.44

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 분류 Benzopyrans
      • Subclass 1-benzopyrans
        • Level5 Dibenzopyrans
          • Level6 Xanthenes

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 분류: Benzopyrans
• Subclass: 1-benzopyrans
• Intermediate Tree Nodes: Dibenzopyrans
• Direct Parent: Xanthenes
• Alternative Parents: Diarylethers Piperidines Benzenoids Aryl chlorides Tetraalkylammonium salts Secondary carboxylic acid amides Oxacyclic compounds Azacyclic compounds Organochlorides Organic zwitterions Organic oxides Organic iodide salts Hydrocarbon derivatives Carbonyl compounds Amines
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Xanthene - Diaryl ether - Aryl chloride - Aryl halide - Piperidine - Benzenoid - Tetraalkylammonium salt - Quaternary ammonium salt - Carboxamide group - Secondary carboxylic acid amide - Oxacycle - Azacycle - Carboxylic acid derivative - Ether - Organic salt - Amine - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Organic oxide - Organic iodide salt - Hydrocarbon derivative - Carbonyl group - Organic oxygen compound - Organic nitrogen compound - Organic zwitterion - Aromatic heteropolycyclic compound
• 설명: This compound belongs to the class of organic compounds known as xanthenes. These are polycyclic aromatic compounds containing a xanthene moiety, which consists of two benzene rings joined to each other by a pyran ring.
• 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)

CCR3 Tchem C-C chemokine receptor type 3 (3 Activities)

Discover Target: CCR3

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

CCR1 Tchem C-C chemokine receptor type 1 (6 Activities)

Discover Target: CCR1

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

화학 및 물리적 특성

• 용해성: Soluble in DMSO (100 mM), and ethanol (50 mM).
• 분자량: 655.400 g/mol
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 654.128 Da
• Monoisotopic Mass: 654.128 Da
• Topological Polar Surface Area: 38.300 Ų
• Heavy Atom Count: 37
• Formal Charge: 0
• Complexity: 755.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 2

XLogP3

자주 묻는 질문

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.

How should this product be stored?

Store at 2–8 °C. Refrigerated storage is required to maintain the specified shelf life.

How is this product shipped?

This product ships chilled on wet ice. 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 353791-85-2, the molecular formula is C30H37Cl2IN2O2, and the molecular weight is 655.44 g/mol. InChIKey FOAFBMYSXIGAOX-LQGGPMKRSA-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.