5-Amino-2-(morpholin-4-yl)benzonitrile , CAS No.78252-12-7

CAS: 78252-12-7 Cat. No.: A1069582 Formula: C₁₁H₁₃N₃O Peso molecolare: 203.25 PubChem CID: 12784727

Storage

Room temperature

Specifications

Condizioni di conservazione di stoccaggio

Room temperature

Nomi e identificatori

Sorrisi canonici

C1COCCN1C2=C(C=C(C=C2)N)C#N

IUPAC Name

5-amino-2-morpholin-4-ylbenzonitrile

InChIKey

WJUOUHSBDDDFDL-UHFFFAOYSA-N

INCHI

1S/C11H13N3O/c12-8-9-7-10(13)1-2-11(9)14-3-5-15-6-4-14/h1-2,7H,3-6,13H2

Isomeri SMILES

C1COCCN1C2=C(C=C(C=C2)N)C#N

PubChem CID

12784727

Peso molecolare

203.25

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: Phenylmorpholines
• Alternative Parents: Dialkylarylamines Benzonitriles Aniline and substituted anilines Oxacyclic compounds Nitriles Dialkyl ethers Azacyclic compounds Primary amines Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylmorpholine - Benzonitrile - Tertiary aliphatic/aromatic amine - Aniline or substituted anilines - Dialkylarylamine - Monocyclic benzene moiety - Benzenoid - Tertiary amine - Dialkyl ether - Ether - Carbonitrile - Nitrile - Oxacycle - Azacycle - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Organooxygen compound - Cyanide - Primary amine - Hydrocarbon derivative - Amine - Aromatic heteromonocyclic compound
• Descrizione: 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

Proprietà chimiche e fisiche

• Peso molecolare: 203.240 g/mol
• XLogP3: 0.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 203.106 Da
• Monoisotopic Mass: 203.106 Da
• Topological Polar Surface Area: 62.300 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 254.000
• 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

Domande frequenti

How should this product be stored?

Store at room temperature.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 78252-12-7, the molecular formula is C11H13N3O, and the molecular weight is 203.25 g/mol. InChIKey WJUOUHSBDDDFDL-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.