CS-722 Free base , CAS No.749179-13-3

CAS: 749179-13-3 Cat. No.: C999699 Fórmula: C₁₆H₁₉ClN₂O₄ Peso molecular: 338.780

Storage

Store at -20°C

Shipped In

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Specifications

Condições de armazenamento de armazenamento

Store at -20°C

Enviado em

Ice chest + Ice pads

Este produto requer transporte de cadeia fria. Serviços terrestres e outros serviços econômicos não estão disponíveis.

Nomes e identificadores

• Sorrisos canónicos: C1COCCN1C[C@H](CN2C(=O)C(=C(O2)C3=CC=CC=C3)Cl)O
• IUPAC Name: 4-chloro-2-[(2R)-2-hydroxy-3-morpholin-4-ylpropyl]-5-phenyl-1,2-oxazol-3-one
• InChIKey: NINUODAOHUBAAQ-CYBMUJFWSA-N
• INCHI: 1S/C16H19ClN2O4/c17-14-15(12-4-2-1-3-5-12)23-19(16(14)21)11-13(20)10-18-6-8-22-9-7-18/h1-5,13,20H,6-11H2/t13-/m1/s1
• Peso molecular: 338.780

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Oxazinanes
      • Subclass Morpholines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Oxazinanes
• Subclass: Morpholines
• Intermediate Tree Nodes: Not available
• Direct Parent: Morpholines
• Alternative Parents: Benzene and substituted derivatives Isoxazoles Heteroaromatic compounds Trialkylamines Secondary alcohols Lactams Oxacyclic compounds Dialkyl ethers Azacyclic compounds Organopnictogen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzenoid - Morpholine - Monocyclic benzene moiety - Heteroaromatic compound - Isoxazole - Azole - Tertiary aliphatic amine - Tertiary amine - Secondary alcohol - Lactam - Oxacycle - Azacycle - Ether - Dialkyl ether - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Amine - Alcohol - Aromatic heteromonocyclic compound
• Descrição: This compound belongs to the class of organic compounds known as morpholines. These are organic compounds containing a morpholine moiety, which consists of a six-member aliphatic saturated ring with the formula C4H9NO, where the oxygen and nitrogen atoms lie at positions 1 and 4, respectively.
• 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

Propriedades químicas e físicas

• Peso molecular: 338.780 g/mol
• XLogP3: 1.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 338.103 Da
• Monoisotopic Mass: 338.103 Da
• Topological Polar Surface Area: 62.200 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 459.000
• 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