N-(3-Chloro-4-morpholinophenyl)-N'-hydroxyformimidamide - ≥97% , CAS No.339071-18-0

CAS: 339071-18-0 Cat. No.: N192830 Peso molecular: 255.7 PubChem CID: 9816527

GRADE & PURITY ≥97%

Synonyms

BDBM50591916 | DTXSID00431234 | N-(3-CHLORO-4-(4-MORPHOLINYL)PHENYL)-N'-HYDROXYMETHANIMIDAMIDE | N-(3-Chloro-4-morpholin-4-yl-phenyl)-N'-hydroxy-formamidine | AKOS022180267 | METHANIMIDAMIDE, N-(3-CHLORO-4-(4-MORPHOLINYL)PHENYL)-N'-HYDROXY- | FP24MFJ1RM |

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

BDBM50591916 | DTXSID00431234 | N-(3-CHLORO-4-(4-MORPHOLINYL)PHENYL)-N'-HYDROXYMETHANIMIDAMIDE | N-(3-Chloro-4-morpholin-4-yl-phenyl)-N'-hydroxy-formamidine | AKOS022180267 | METHANIMIDAMIDE, N-(3-CHLORO-4-(4-MORPHOLINYL)PHENYL)-N'-HYDROXY- | FP24MFJ1RM |

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥97%

Nombres e identificadores

• Sonrisas canónicas: C1COCCN1C2=C(C=C(C=C2)N=CNO)Cl
• IUPAC Name: N'-(3-chloro-4-morpholin-4-ylphenyl)-N-hydroxymethanimidamide
• InChIKey: ZTXADXBIGLLOFX-UHFFFAOYSA-N
• INCHI: 1S/C11H14ClN3O2/c12-10-7-9(13-8-14-16)1-2-11(10)15-3-5-17-6-4-15/h1-2,7-8,16H,3-6H2,(H,13,14)
• Isómeros SMILES: C1COCCN1C2=C(C=C(C=C2)N=CNO)Cl
• PubChem CID: 9816527
• Peso molecular: 255.7

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: Dialkylarylamines Aniline and substituted anilines Chlorobenzenes Aryl chlorides Propargyl-type 1,3-dipolar organic compounds Oxacyclic compounds Formamidines Dialkyl ethers Azacyclic compounds Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylmorpholine - Tertiary aliphatic/aromatic amine - Dialkylarylamine - Aniline or substituted anilines - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Tertiary amine - Formamidine - Oxacycle - Azacycle - Dialkyl ether - Ether - Organic 1,3-dipolar compound - Amidine - Propargyl-type 1,3-dipolar organic compound - Hydrocarbon derivative - Organohalogen compound - Organochloride - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Amine - Organic oxygen compound - 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

Objetivos asociados (humanos)

CYP2D6 Tclin Cytochrome P450 2D6 (33882 Activities)

Discover Target: CYP2D6

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CYP2C9 Tchem Cytochrome P450 2C9 (32119 Activities)

Discover Target: CYP2C9

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mecanismos de acción

Propiedades químicas y físicas

• Peso molecular: 255.700 g/mol
• XLogP3: 1.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 255.077 Da
• Monoisotopic Mass: 255.077 Da
• Topological Polar Surface Area: 57.100 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 259.000
• 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: 1