EP1-antanoist-1 - ≥98% , CAS No.851204-35-8

CAS: 851204-35-8 Cat. No.: E929793 Molecular Weight: 470.100

GRADE & PURITY ≥98%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Specifications & Purity

≥98%

Storage

Store at -20°C

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: CC1=CC(=NN1CC2=C(C=CC(=C2)Br)OCC3=C(C=C(C=C3)Cl)Cl)C(=O)O
• IUPAC Name: 1-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-5-methylpyrazole-3-carboxylic acid
• InChIKey: XBECMWNKXTURNS-UHFFFAOYSA-N
• INCHI: 1S/C19H15BrCl2N2O3/c1-11-6-17(19(25)26)23-24(11)9-13-7-14(20)3-5-18(13)27-10-12-2-4-15(21)8-16(12)22/h2-8H,9-10H2,1H3,(H,25,26)
• Molecular Weight: 470.100

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azoles
• Subclass: Pyrazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyrazole carboxylic acids and derivatives
• Alternative Parents: Phenoxy compounds Phenol ethers Dichlorobenzenes Bromobenzenes Alkyl aryl ethers Aryl chlorides Aryl bromides Heteroaromatic compounds Carboxylic acids Azacyclic compounds Organonitrogen compounds Organochlorides Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenoxy compound - Pyrazole-3-carboxylic acid or derivatives - Pyrazole-5-carboxylic acid or derivatives - Phenol ether - 1,3-dichlorobenzene - Alkyl aryl ether - Bromobenzene - Chlorobenzene - Halobenzene - Aryl bromide - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - Azacycle - Carboxylic acid derivative - Carboxylic acid - Ether - Organonitrogen compound - Organic oxygen compound - Organooxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organochloride - Organic oxide - Organobromide - Organohalogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as pyrazole carboxylic acids and derivatives. These are heterocyclic compounds containing a pyrazole ring in which a hydrogen atom is replaced by a carboxylic acid 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

Chemical and Physical Properties

• Molecular Weight: 470.100 g/mol
• XLogP3: 5.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 6
• Exact Mass: 467.964 Da
• Monoisotopic Mass: 467.964 Da
• Topological Polar Surface Area: 64.400 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 515.000
• 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