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

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

Storage

Room temperature

Specifications

保管条件

Room temperature

名前と識別子

カノニカル・スマイル

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

異性体SMILES

CN[C@@H]1CC[C@@H](C2=CC=CC=C12)C3=CC(=C(C=C3)Cl)Cl

代替CAS番号

79617-98-4

PubChem CID

54375

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 分類: 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
• 説明: 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

化学的性質と物理的性質

• 分子量: 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