BX-320 - ≥99% , CAS No.702676-93-5

CAS: 702676-93-5 Cat. No.: B1061612 PubChem CID: 657138

GRADE & PURITY ≥99%

Storage

Store at -20°C,Desiccated

Shipped In

Ice chest + Ice pads

Specifications

Specifications & Purity

≥99%

Storage

Store at -20°C, Desiccated

Shipped In

Ice chest + Ice pads

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

Action Type

INHIBITOR

Purity

≥99%

Names and Identifiers

• Canonical Smiles: CC(C)(C(=O)N)C(=O)NCCCNC1=NC(=NC=C1Br)NC2=CC(=CC=C2)NC(=O)N3CCCC3
• IUPAC Name: N'-[3-[[5-bromo-2-[3-(pyrrolidine-1-carbonylamino)anilino]pyrimidin-4-yl]amino]propyl]-2,2-dimethylpropanediamide
• InChIKey: ZNSULAZTNWFKEW-UHFFFAOYSA-N
• INCHI: 1S/C23H31BrN8O3/c1-23(2,19(25)33)20(34)27-10-6-9-26-18-17(24)14-28-21(31-18)29-15-7-5-8-16(13-15)30-22(35)32-11-3-4-12-32/h5,7-8,13-14H,3-4,6,9-12H2,1-2H3,(H2,25,33)(H,27,34)(H,30,35)(H2,26,28,29,31)
• Isomeric SMILES: CC(C)(C(=O)N)C(=O)NCCCNC1=NC(=NC=C1Br)NC2=CC(=CC=C2)NC(=O)N3CCCC3
• Alternate CAS: 702676-93-5
• PubChem CID: 657138

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass N-phenylureas

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: N-phenylureas
• Intermediate Tree Nodes: Not available
• Direct Parent: N-phenylureas
• Alternative Parents: Aniline and substituted anilines Pyrrolidinecarboxamides Aminopyrimidines and derivatives Secondary alkylarylamines Halopyrimidines Aryl bromides Imidolactams Heteroaromatic compounds Amino acids and derivatives Ureas Secondary carboxylic acid amides Primary carboxylic acid amides Azacyclic compounds Carbonyl compounds Organopnictogen compounds Organobromides Hydrocarbon derivatives Organic oxides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: N-phenylurea - Pyrrolidine carboxylic acid or derivatives - Pyrrolidine-1-carboxamide - Aniline or substituted anilines - Aminopyrimidine - Halopyrimidine - Secondary aliphatic/aromatic amine - Aryl bromide - Aryl halide - Pyrimidine - Imidolactam - Heteroaromatic compound - Pyrrolidine - Secondary carboxylic acid amide - Urea - Primary carboxylic acid amide - Amino acid or derivatives - Carboxamide group - Carbonic acid derivative - Secondary amine - Azacycle - Organoheterocyclic compound - Carboxylic acid derivative - Hydrocarbon derivative - Organohalogen compound - Organopnictogen compound - Organic oxygen compound - Organobromide - Organonitrogen compound - Carbonyl group - Organooxygen compound - Amine - Organic nitrogen compound - Organic oxide - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as n-phenylureas. These are compounds containing a N-phenylurea moiety, which is structurally characterized by a phenyl group linked to one nitrogen atom of a urea group.
• External Descriptors: organobromine compound - ureas - aminopyrimidine - pyrrolidinecarboxamide

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: 547.400 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 10
• Exact Mass: 546.17 Da
• Monoisotopic Mass: 546.17 Da
• Topological Polar Surface Area: 154.000 Ų
• Heavy Atom Count: 35
• Formal Charge: 0
• Complexity: 734.000
• 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