Sertraline, cis-(-)- , CAS No.79617-98-4

CAS: 79617-98-4 Cat. No.: S1065320 EC Number: 189-813-0 PubChem CID: 54375

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CNC1CCC(C2=CC=CC=C12)C3=CC(=C(C=C3)Cl)Cl
• IUPAC Name: (1R,4R)-4-(3,4-dichlorophenyl)-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine
• InChIKey: VGKDLMBJGBXTGI-SJKOYZFVSA-N
• INCHI: 1S/C17H17Cl2N/c1-20-17-9-7-12(13-4-2-3-5-14(13)17)11-6-8-15(18)16(19)10-11/h2-6,8,10,12,17,20H,7,9H2,1H3/t12-,17-/m1/s1
• Isomeric SMILES: CN[C@@H]1CC[C@@H](C2=CC=CC=C12)C3=CC(=C(C=C3)Cl)Cl
• Alternate CAS: 79617-98-4
• PubChem CID: 54375

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Tetralins
      • Subclass Tametralines

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Tetralins
• Subclass: Tametralines
• Intermediate Tree Nodes: Not available
• Direct Parent: Tametralines
• Alternative Parents: Dichlorobenzenes Aralkylamines Aryl chlorides Dialkylamines Organopnictogen compounds Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Tametraline - 1,2-dichlorobenzene - Chlorobenzene - Halobenzene - Aralkylamine - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Secondary aliphatic amine - Secondary amine - Organohalogen compound - Hydrocarbon derivative - Organopnictogen compound - Organic nitrogen compound - Amine - Organochloride - Organonitrogen compound - Aromatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as tametralines. These are compounds containing a tametraline moiety, which consists of a tetrahydronaphthalene linked to a phenyl group to form N-methyl-4-phenyl-1,2,3,4-tetrahydronaphthalen-1-amine skeleton.
• 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: 306.200 g/mol
• XLogP3: 4.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• Exact Mass: 305.074 Da
• Monoisotopic Mass: 305.074 Da
• Topological Polar Surface Area: 12.000 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 322.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• 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