CCR3 antagonist 1 - ≥98% , CAS No.879399-82-3

CAS: 879399-82-3 Cat. No.: C970562 Molecular Weight: 490.400

GRADE & PURITY ≥98%

Storage

Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Specifications

Specifications & Purity

≥98%

Storage

Store at -20°C, Argon charged

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Action Type

ANTAGONIST

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1CO[C@H](CN1CC2=CC(=C(C=C2)Cl)Cl)CNC(=O)CSC3=NC(=CS3)CC(=O)O
• IUPAC Name: 2-[2-[2-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetic acid
• InChIKey: QBXNXHODSIQDRT-AWEZNQCLSA-N
• INCHI: 1S/C19H21Cl2N3O4S2/c20-15-2-1-12(5-16(15)21)8-24-3-4-28-14(9-24)7-22-17(25)11-30-19-23-13(10-29-19)6-18(26)27/h1-2,5,10,14H,3-4,6-9,11H2,(H,22,25)(H,26,27)/t14-/m0/s1
• Molecular Weight: 490.400

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Halobenzenes
        • Level5 Chlorobenzenes
          • Level6 Dichlorobenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Halobenzenes
• Intermediate Tree Nodes: Chlorobenzenes
• Direct Parent: Dichlorobenzenes
• Alternative Parents: Phenylmethylamines Benzylamines 2,4-disubstituted thiazoles Alkylarylthioethers Aralkylamines Morpholines Aryl chlorides Heteroaromatic compounds Trialkylamines Secondary carboxylic acid amides Amino acids Sulfenyl compounds Oxacyclic compounds Monocarboxylic acids and derivatives Azacyclic compounds Dialkyl ethers Carboxylic acids Hydrocarbon derivatives Carbonyl compounds Organochlorides Organic oxides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aryl thioether - Phenylmethylamine - 1,2-dichlorobenzene - Benzylamine - 2,4-disubstituted 1,3-thiazole - Alkylarylthioether - Aralkylamine - Oxazinane - Morpholine - Aryl chloride - Aryl halide - Thiazole - Heteroaromatic compound - Azole - Amino acid - Secondary carboxylic acid amide - Tertiary aliphatic amine - Amino acid or derivatives - Carboxamide group - Tertiary amine - Oxacycle - Azacycle - Organoheterocyclic compound - Carboxylic acid derivative - Carboxylic acid - Dialkyl ether - Sulfenyl compound - Ether - Monocarboxylic acid or derivatives - Thioether - Organic oxide - Hydrocarbon derivative - Organic nitrogen compound - Amine - Carbonyl group - Organic oxygen compound - Organohalogen compound - Organochloride - Organonitrogen compound - Organooxygen compound - Organosulfur compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as dichlorobenzenes. These are compounds containing a benzene with exactly two chlorine atoms attached to it.
• 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

Chemical and Physical Properties

• Molecular Weight: 490.400 g/mol
• XLogP3: 0.800
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 9
• Exact Mass: 489.035 Da
• Monoisotopic Mass: 489.035 Da
• Topological Polar Surface Area: 145.000 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 592.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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