Adjudin - ≥98% , CAS No.252025-52-8

CAS: 252025-52-8 Cat. No.: A303217 Molecular Weight: 335.19

GRADE & PURITY ≥98%

Synonyms

HY-18996 | (2,5-Dioxopyrrolidin-1-yl) (2S)-2-(tert-butoxycarbonylamino)-3-methyl-butanoate | 1-((2,4-Dichlorophenyl)methyl)-1H-indazole-3-carboxylic acid hydrazide | AKOS026750513 | VZT8V72829 | AC-35357 | 1-[(2,4-dichlorophenyl)methyl]indazole-3-carbohyd

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

HY-18996 | (2, 5-Dioxopyrrolidin-1-yl) (2S)-2-(tert-butoxycarbonylamino)-3-methyl-butanoate | 1-((2, 4-Dichlorophenyl)methyl)-1H-indazole-3-carboxylic acid hydrazide | AKOS026750513 | VZT8V72829 | AC-35357 | 1-[(2, 4-dichlorophenyl)methyl]indazole-3-carbohyd

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.

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488196330
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488196330
• Canonical Smiles: C1=CC=C2C(=C1)C(=NN2CC3=C(C=C(C=C3)Cl)Cl)C(=O)NN
• IUPAC Name: 1-[(2,4-dichlorophenyl)methyl]indazole-3-carbohydrazide
• InChIKey: VENCPJAAXKBIJD-UHFFFAOYSA-N
• INCHI: 1S/C15H12Cl2N4O/c16-10-6-5-9(12(17)7-10)8-21-13-4-2-1-3-11(13)14(20-21)15(22)19-18/h1-7H,8,18H2,(H,19,22)
• Isomeric SMILES: C1=CC=C2C(=C1)C(=NN2CC3=C(C=C(C=C3)Cl)Cl)C(=O)NN
• Molecular Weight: 335.19
• Reaxy-Rn: 15676984
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=15676984&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzopyrazoles
      • Subclass Indazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzopyrazoles
• Subclass: Indazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Indazole-3-carboxamides
• Alternative Parents: Pyrazole-5-carboxamides Dichlorobenzenes Aryl chlorides Heteroaromatic compounds Carboxylic acid hydrazides Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Indazole-3-carboxamide - Pyrazole-5-carboxamide - 1,3-dichlorobenzene - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Azole - Heteroaromatic compound - Pyrazole - Carboxylic acid hydrazide - Azacycle - Carboxylic acid derivative - Organic nitrogen compound - Organohalogen compound - Organochloride - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as indazole-3-carboxamides. These are aromatic compounds containing an indazole ring system that is substituted at the 3-position with a carboxamide 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

• Solubility: DMSO:34 mg/mL
• Molecular Weight: 335.200 g/mol
• XLogP3: 3.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 334.039 Da
• Monoisotopic Mass: 334.039 Da
• Topological Polar Surface Area: 72.900 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 411.000
• 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