CRTh2 antagonist 1 , CAS No.1379445-54-1

CAS: 1379445-54-1 Cat. No.: C1239614 PubChem CID: 67607161

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Storage

Store at -20°C

Verschickt in

Ice chest + Ice pads

Dieses Produkt erfordert Kühlkettenversand. Grundversand und andere Economy-Optionen sind nicht verfügbar.

Aktionsart

ANTAGONIST

Namen und Kennungen

Kanonisches Lächeln

CC1=C(C(=NN1CC2=CC=CC=C2S(=O)(=O)N3CCOCC3)C4=CC=CC=C4)CC(=O)O

IUPAC Name

2-[5-methyl-1-[(2-morpholin-4-ylsulfonylphenyl)methyl]-3-phenylpyrazol-4-yl]acetic acid

InChIKey

NAFLVUYNUAWSOI-UHFFFAOYSA-N

INCHI

1S/C23H25N3O5S/c1-17-20(15-22(27)28)23(18-7-3-2-4-8-18)24-26(17)16-19-9-5-6-10-21(19)32(29,30)25-11-13-31-14-12-25/h2-10H,11-16H2,1H3,(H,27,28)

Isomere SMILES

CC1=C(C(=NN1CC2=CC=CC=C2S(=O)(=O)N3CCOCC3)C4=CC=CC=C4)CC(=O)O

PubChem CID

67607161

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Klasse: Azoles
• Subclass: Pyrazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyrazoles
• Alternative Parents: Benzenesulfonamides Benzenesulfonyl compounds Organosulfonamides Morpholines Sulfonyls Heteroaromatic compounds Oxacyclic compounds Monocarboxylic acids and derivatives Dialkyl ethers Carboxylic acids Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpyrazole - Benzenesulfonamide - Benzenesulfonyl group - Monocyclic benzene moiety - Morpholine - Oxazinane - Benzenoid - Organosulfonic acid amide - Heteroaromatic compound - Organic sulfonic acid or derivatives - Sulfonyl - Organosulfonic acid or derivatives - Carboxylic acid derivative - Carboxylic acid - Dialkyl ether - Ether - Monocarboxylic acid or derivatives - Oxacycle - Azacycle - Carbonyl group - Organic oxide - Organonitrogen compound - Organooxygen compound - Organosulfur compound - Hydrocarbon derivative - Organic nitrogen compound - Organic oxygen compound - Aromatic heteromonocyclic compound
• Beschreibung: 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

Chemische und physikalische Eigenschaften

• Molekulargewicht: 455.500 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 7
• Exact Mass: 455.151 Da
• Monoisotopic Mass: 455.151 Da
• Topological Polar Surface Area: 110.000 Ų
• Heavy Atom Count: 32
• Formal Charge: 0
• Complexity: 730.000
• 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

Häufig gestellte Fragen

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 1379445-54-1. InChIKey NAFLVUYNUAWSOI-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.