8-Chloroazatadine - ≥95% , CAS No.38092-89-6

CAS: 38092-89-6 Cat. No.: C193099 Molecular Weight: 324.85 EC Number: 641-012-1

GRADE & PURITY ≥95%

Synonyms

70V8053T5G | 8-Chloro-5,6-dihydro-11H-benzo[5,6]Cyclohepto[1,2-b]pyridine-11-one | N-Methyl Desloratadine | N-Methyldesloratadine | SY110869 | MFCD06411084 | DTXSID40191502 | VLXSCTINYKDTKR-UHFFFAOYSA-N | 8-Chloro-11-(1-methylpiperidin-4-ylidene)-6,11-dih

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

70V8053T5G | 8-Chloro-5, 6-dihydro-11H-benzo[5, 6]Cyclohepto[1, 2-b]pyridine-11-one | N-Methyl Desloratadine | N-Methyldesloratadine | SY110869 | MFCD06411084 | DTXSID40191502 | VLXSCTINYKDTKR-UHFFFAOYSA-N | 8-Chloro-11-(1-methylpiperidin-4-ylidene)-6, 11-dih

Specifications & Purity

≥95%

Storage

Store at 2-8°C

Shipped In

Wet ice

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

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CN1CCC(=C2C3=C(CCC4=C2N=CC=C4)C=C(C=C3)Cl)CC1
• IUPAC Name: 13-chloro-2-(1-methylpiperidin-4-ylidene)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene
• InChIKey: VLXSCTINYKDTKR-UHFFFAOYSA-N
• INCHI: 1S/C20H21ClN2/c1-23-11-8-14(9-12-23)19-18-7-6-17(21)13-16(18)5-4-15-3-2-10-22-20(15)19/h2-3,6-7,10,13H,4-5,8-9,11-12H2,1H3
• Isomeric SMILES: CN1CCC(=C2C3=C(CCC4=C2N=CC=C4)C=C(C=C3)Cl)CC1
• Molecular Weight: 324.85
• Reaxy-Rn: 826434
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=826434&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzocycloheptapyridines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzocycloheptapyridines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzocycloheptapyridines
• Alternative Parents: Pyridines and derivatives Piperidines Benzenoids Aryl chlorides Heteroaromatic compounds Trialkylamines Azacyclic compounds Organopnictogen compounds Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzocycloheptapyridine - Aryl chloride - Aryl halide - Piperidine - Pyridine - Benzenoid - Heteroaromatic compound - Tertiary aliphatic amine - Tertiary amine - Azacycle - Amine - Organonitrogen compound - Organochloride - Organohalogen compound - Organic nitrogen compound - Hydrocarbon derivative - Organopnictogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as benzocycloheptapyridines. These are aromatic compounds containing a benzene ring and a pyridine ring fused to a seven membered carbocycle.
• 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)

Homo sapiens (32628 Activities)

Explore this target

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

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 324.800 g/mol
• XLogP3: 4.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 324.139 Da
• Monoisotopic Mass: 324.139 Da
• Topological Polar Surface Area: 16.100 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 451.000
• 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