LY 344864 S-enantiomer - ≥98% , CAS No.186544-27-4

CAS: 186544-27-4 Cat. No.: L975430 Molecular Weight: 351.400

GRADE & PURITY ≥98%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Specifications & Purity

≥98%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

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

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CN(C)[C@H]1CCC2=C(C1)C3=C(N2)C=CC(=C3)NC(=O)C4=CC=C(C=C4)F
• IUPAC Name: N-[(6S)-6-(dimethylamino)-6,7,8,9-tetrahydro-5H-carbazol-3-yl]-4-fluorobenzamide
• InChIKey: GKWHICIUSVVNGX-INIZCTEOSA-N
• INCHI: 1S/C21H22FN3O/c1-25(2)16-8-10-20-18(12-16)17-11-15(7-9-19(17)24-20)23-21(26)13-3-5-14(22)6-4-13/h3-7,9,11,16,24H,8,10,12H2,1-2H3,(H,23,26)/t16-/m0/s1
• Molecular Weight: 351.400

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Indoles and derivatives
      • Subclass Carbazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Indoles and derivatives
• Subclass: Carbazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Carbazoles
• Alternative Parents: 3-alkylindoles 4-halobenzoic acids and derivatives Benzamides Benzoyl derivatives Aralkylamines Fluorobenzenes Aryl fluorides Heteroaromatic compounds Pyrroles Trialkylamines Amino acids and derivatives Secondary carboxylic acid amides Azacyclic compounds Organic oxides Organofluorides Organooxygen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Carbazole - 4-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - 3-alkylindole - Benzamide - Benzoic acid or derivatives - Indole - Benzoyl - Aralkylamine - Fluorobenzene - Halobenzene - Benzenoid - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Pyrrole - Heteroaromatic compound - Tertiary aliphatic amine - Tertiary amine - Secondary carboxylic acid amide - Amino acid or derivatives - Carboxamide group - Azacycle - Carboxylic acid derivative - Organooxygen compound - Organic oxide - Amine - Organic oxygen compound - Hydrocarbon derivative - Organic nitrogen compound - Organohalogen compound - Organofluoride - Organonitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as carbazoles. These are compounds containing a three ring system containing a pyrrole ring fused on either side to a benzene 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: 351.400 g/mol
• XLogP3: 3.800
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 351.175 Da
• Monoisotopic Mass: 351.175 Da
• Topological Polar Surface Area: 48.100 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 505.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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