Octahydroaminoacridine , CAS No.13415-07-1

CAS: 13415-07-1 Cat. No.: O668023 Molecular Weight: 202.3

Synonyms

Octahydroaminoacridine | Octohydroaminoacridine | 1,2,3,4,5,6,7,8-octahydroacridin-9-amine | UNII-2YM9179F4V | OCTAAMINOACRIDINE | 2YM9179F4V | Acridine, 9-amino-1,2,3,4,5,6,7,8-octahydro- | Oprea1_265708 | Oprea1_650003 | DTXSID80158573 | BDBM50279996 |

Storage

Room temperature

Specifications

Synonyms

Octahydroaminoacridine | Octohydroaminoacridine | 1, 2, 3, 4, 5, 6, 7, 8-octahydroacridin-9-amine | UNII-2YM9179F4V | OCTAAMINOACRIDINE | 2YM9179F4V | Acridine, 9-amino-1, 2, 3, 4, 5, 6, 7, 8-octahydro- | Oprea1_265708 | Oprea1_650003 | DTXSID80158573 | BDBM50279996 |

Storage

Room temperature

Action Type

INHIBITOR

Product Properties

• ALogP: 2.6

Names and Identifiers

• Canonical Smiles: C1CCC2=C(C1)C(=C3CCCCC3=N2)N
• IUPAC Name: 1,2,3,4,5,6,7,8-octahydroacridin-9-amine
• InChIKey: BMRFESVZYWRROS-UHFFFAOYSA-N
• INCHI: 1S/C13H18N2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1-8H2,(H2,14,15)
• Isomeric SMILES: C1CCC2=C(C1)C(=C3CCCCC3=N2)N
• Molecular Weight: 202.3
• Reaxy-Rn: 477168
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=477168&ln=

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: Aminopyridines and derivatives Heteroaromatic compounds Azacyclic compounds Primary amines Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Acridine - Aminopyridine - Pyridine - Heteroaromatic compound - Azacycle - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Primary amine - Organonitrogen compound - Amine - 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

Associated Targets(Human)

ACHE Tclin Acetylcholinesterase (1 Activities)

Discover Target: ACHE

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

ACHE Tclin Acetylcholinesterase (18204 Activities)

Discover Target: ACHE

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 202.300 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 202.147 Da
• Monoisotopic Mass: 202.147 Da
• Topological Polar Surface Area: 38.900 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 207.000
• 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