4-Morpholinophenylglyoxal hydrate - ≥95% , CAS No.852633-82-0

CAS: 852633-82-0 Cat. No.: M195324 Peso molecular: 237.25

GRADE & PURITY ≥95%

Synonyms

[4-(Morpholin-4-yl)phenyl](oxo)acetaldehyde--water (1/1) | MFCD08272330 | AKOS005765952 | 2-[4-(Morpholin-4-yl)phenyl]-2-oxoacetaldehydehydrate | SS-4080 | 1049760-05-5 | AM20050588 | 2-(4-Morpholinophenyl)-2-oxoacetaldehyde hydrate | AB44438 | DTXSID9058

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

[4-(Morpholin-4-yl)phenyl](oxo)acetaldehyde--water (1/1) | MFCD08272330 | AKOS005765952 | 2-[4-(Morpholin-4-yl)phenyl]-2-oxoacetaldehydehydrate | SS-4080 | 1049760-05-5 | AM20050588 | 2-(4-Morpholinophenyl)-2-oxoacetaldehyde hydrate | AB44438 | DTXSID9058

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: C1COCCN1C2=CC=C(C=C2)C(=O)C=O.O
• IUPAC Name: 2-(4-morpholin-4-ylphenyl)-2-oxoacetaldehyde;hydrate
• InChIKey: ZMIBVEQMLLIBKQ-UHFFFAOYSA-N
• INCHI: 1S/C12H13NO3.H2O/c14-9-12(15)10-1-3-11(4-2-10)13-5-7-16-8-6-13;/h1-4,9H,5-8H2;1H2
• Isómeros SMILES: C1COCCN1C2=CC=C(C=C2)C(=O)C=O.O
• Peso molecular: 237.25
• Reaxy-Rn: 46765219
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=46765219&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Oxazinanes
• Subclass: Morpholines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylmorpholines
• Alternative Parents: Phenylacetaldehydes Dialkylarylamines Benzoyl derivatives Aryl ketones Aniline and substituted anilines Alpha ketoaldehydes Oxacyclic compounds Dialkyl ethers Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylmorpholine - Phenylacetaldehyde - Benzoyl - Tertiary aliphatic/aromatic amine - Aryl ketone - Dialkylarylamine - Aniline or substituted anilines - Monocyclic benzene moiety - Benzenoid - Alpha-ketoaldehyde - Tertiary amine - Ketone - Oxacycle - Azacycle - Dialkyl ether - Ether - Organopnictogen compound - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Organic oxygen compound - Carbonyl group - Aldehyde - Amine - Hydrocarbon derivative - Organic oxide - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as phenylmorpholines. These are aromatic compounds containing a morpholine ring and a benzene ring linked to each other through a CC or a CN bond.
• 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

Propiedades químicas y físicas

• Peso molecular: 237.250 g/mol
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 237.1 Da
• Monoisotopic Mass: 237.1 Da
• Topological Polar Surface Area: 47.600 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 253.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• 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: 2

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