Amustaline Dihydrochloride , CAS No.210584-54-6

CAS: 210584-54-6 Cat. No.: A973186 EC Number: 691-299-2 PubChem CID: 6433103

Storage

Store at 2-8°C,Argon charged,Desiccated

Shipped In

Wet ice

Specifications

Storage

Store at 2-8°C, Argon charged, Desiccated

Shipped In

Wet ice

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

Action Type

INHIBITOR

Names and Identifiers

• Canonical Smiles: C1=CC=C2C(=C1)C(=C3C=CC=CC3=N2)NCCC(=O)OCCN(CCCl)CCCl.Cl.Cl
• IUPAC Name: 2-[bis(2-chloroethyl)amino]ethyl 3-(acridin-9-ylamino)propanoate;dihydrochloride
• InChIKey: WEOLKSYHLNAIRH-UHFFFAOYSA-N
• INCHI: 1S/C22H25Cl2N3O2.2ClH/c23-10-13-27(14-11-24)15-16-29-21(28)9-12-25-22-17-5-1-3-7-19(17)26-20-8-4-2-6-18(20)22;;/h1-8H,9-16H2,(H,25,26);2*1H
• Isomeric SMILES: C1=CC=C2C(=C1)C(=C3C=CC=CC3=N2)NCCC(=O)OCCN(CCCl)CCCl.Cl.Cl
• Alternate CAS: 210584-54-6
• PubChem CID: 6433103

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Quinolines and derivatives
      • Subclass Benzoquinolines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Quinolines and derivatives
• Subclass: Benzoquinolines
• Intermediate Tree Nodes: Not available
• Direct Parent: Acridines
• Alternative Parents: 4-aminoquinolines Beta amino acids and derivatives Nitrogen mustard compounds Secondary alkylarylamines Aminopyridines and derivatives Benzenoids Heteroaromatic compounds Carboxylic acid esters Trialkylamines Azacyclic compounds Monocarboxylic acids and derivatives Hydrochlorides Hydrocarbon derivatives Carbonyl compounds Organic oxides Organochlorides Alkyl chlorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Acridine - 4-aminoquinoline - Aminoquinoline - Beta amino acid or derivatives - Nitrogen mustard - Aminopyridine - Secondary aliphatic/aromatic amine - Pyridine - Benzenoid - Heteroaromatic compound - Tertiary aliphatic amine - Tertiary amine - Amino acid or derivatives - Carboxylic acid ester - Secondary amine - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Azacycle - Organic nitrogen compound - Organohalogen compound - Organochloride - Organonitrogen compound - Organooxygen compound - Carbonyl group - Hydrochloride - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Amine - Alkyl halide - Alkyl chloride - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as acridines. These are organic compounds containing the acridine moiety, a linear tricyclic heterocycle which consists of two benzene rings joined by a pyridine ring.
• 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: 507.300 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 12
• Exact Mass: 507.083 Da
• Monoisotopic Mass: 505.086 Da
• Topological Polar Surface Area: 54.500 Ų
• Heavy Atom Count: 31
• Formal Charge: 0
• Complexity: 469.000
• 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: 3

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