Melarsoprol - ≥98% , CAS No.494-79-1

CAS: 494-79-1 Cat. No.: M1063119 Molecular Weight: 398.34 EC Number: 207-793-4 PubChem CID: 10311

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

INHIBITOR

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1C(S[As](S1)C2=CC=C(C=C2)NC3=NC(=NC(=N3)N)N)CO
• IUPAC Name: [2-[4-[(4,6-diamino-1,3,5-triazin-2-yl)amino]phenyl]-1,3,2-dithiarsolan-4-yl]methanol
• InChIKey: JCYZMTMYPZHVBF-UHFFFAOYSA-N
• INCHI: 1S/C12H15AsN6OS2/c14-10-17-11(15)19-12(18-10)16-8-3-1-7(2-4-8)13-21-6-9(5-20)22-13/h1-4,9,20H,5-6H2,(H5,14,15,16,17,18,19)
• Isomeric SMILES: C1C(S[As](S1)C2=CC=C(C=C2)NC3=NC(=NC(=N3)N)N)CO
• PubChem CID: 10311
• Molecular Weight: 398.34

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Aniline and substituted anilines

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Aniline and substituted anilines
• Intermediate Tree Nodes: Not available
• Direct Parent: Aniline and substituted anilines
• Alternative Parents: Aminotriazines 1,3,5-triazines Heteroaromatic compounds Trivalent organic arsenic compounds Secondary amines Oxygen-containing organoarsenic compounds Organoarsenic sulfides Organic metalloid salts Azacyclic compounds Primary amines Primary alcohols Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aniline or substituted anilines - Amino-1,3,5-triazine - Aminotriazine - Triazine - 1,3,5-triazine - Heteroaromatic compound - Trivalent organic arsenic compound - Secondary amine - Organoheterocyclic compound - Oxygen-containing organoarsenic compound - Organic metalloid salt - Organoarsenic sulfide - Sulfur-containing organoarsenic compound - Azacycle - Organic salt - Organopnictogen compound - Alcohol - Primary amine - Primary alcohol - Organooxygen compound - Amine - Organic nitrogen compound - Organic oxygen compound - Organoarsenic compound - Organonitrogen compound - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as aniline and substituted anilines. These are organic compounds containing an aminobenzene moiety.
• External Descriptors: triazines

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: 398.300 g/mol
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 4
• Exact Mass: 397.996 Da
• Monoisotopic Mass: 397.996 Da
• Topological Polar Surface Area: 174.000 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 353.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

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