Duloxetine succinamide - ≥95% , CAS No.199191-66-7

CAS: 199191-66-7 Cat. No.: D932523 Summenformel: C₂₂H₂₃NO₄S Molekulargewicht: 397.49 EG-Nummer: 641-358-3 PubChem CID: 86278283

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Spezifikationen & Reinheit

≥95%

Storage

Room temperature

Reinheit

≥95%

Namen und Kennungen

Kanonisches Lächeln

CN(CCC(C1=CC=CS1)OC2=CC=CC3=CC=CC=C32)C(=O)CCC(=O)O

IUPAC Name

4-[methyl-[(3S)-3-naphthalen-1-yloxy-3-thiophen-2-ylpropyl]amino]-4-oxobutanoic acid

InChIKey

AJLVEKJDKWHFDD-IBGZPJMESA-N

INCHI

1S/C22H23NO4S/c1-23(21(24)11-12-22(25)26)14-13-19(20-10-5-15-28-20)27-18-9-4-7-16-6-2-3-8-17(16)18/h2-10,15,19H,11-14H2,1H3,(H,25,26)/t19-/m0/s1

Isomere SMILES

CN(CC[C@@H](C1=CC=CS1)OC2=CC=CC3=CC=CC=C32)C(=O)CCC(=O)O

PubChem CID

86278283

Molekulargewicht

397.49

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Klasse Naphthalenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: Naphthalenes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Naphthalenes
• Alternative Parents: Phenol ethers Alkyl aryl ethers N-acyl amines Thiophenes Tertiary carboxylic acid amides Heteroaromatic compounds Monocarboxylic acids and derivatives Carboxylic acids Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Naphthalene - Phenol ether - Alkyl aryl ether - N-acyl-amine - Heteroaromatic compound - Thiophene - Tertiary carboxylic acid amide - Carboxamide group - Carboxylic acid derivative - Carboxylic acid - Ether - Monocarboxylic acid or derivatives - Organoheterocyclic compound - Organic oxygen compound - Carbonyl group - Organic oxide - Hydrocarbon derivative - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as naphthalenes. These are compounds containing a naphthalene moiety, which consists of two fused benzene rings.
• 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

Chemische und physikalische Eigenschaften

• Molekulargewicht: 397.500 g/mol
• XLogP3: 3.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 9
• Exact Mass: 397.135 Da
• Monoisotopic Mass: 397.135 Da
• Topological Polar Surface Area: 95.100 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 529.000
• 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