3'-Cyano-2-morpholinomethyl benzophenone - ≥95% , CAS No.898750-08-8

CAS: 898750-08-8 Cat. No.: C947455 Summenformel: C₁₉H₁₈N₂O₂ Molekulargewicht: 306.365 PubChem CID: 24725131

QUALITÄT & REINHEIT ≥95%

Storage

Room temperature

Spezifikationen

Spezifikationen & Reinheit

≥95%

Storage

Room temperature

Reinheit

≥95%

Namen und Kennungen

Kanonisches Lächeln

C1COCCN1CC2=CC=CC=C2C(=O)C3=CC=CC(=C3)C#N

IUPAC Name

3-[2-(morpholin-4-ylmethyl)benzoyl]benzonitrile

InChIKey

VMMLDWPGQWRSSM-UHFFFAOYSA-N

INCHI

1S/C19H18N2O2/c20-13-15-4-3-6-16(12-15)19(22)18-7-2-1-5-17(18)14-21-8-10-23-11-9-21/h1-7,12H,8-11,14H2

Isomere SMILES

C1COCCN1CC2=CC=CC=C2C(=O)C3=CC=CC(=C3)C#N

PubChem CID

24725131

Molekulargewicht

306.365

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Klasse Benzene and substituted derivatives
      • Subclass Benzophenones

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: Benzene and substituted derivatives
• Subclass: Benzophenones
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzophenones
• Alternative Parents: Diphenylmethanes Aryl-phenylketones Phenylmethylamines Benzylamines Benzoyl derivatives Benzonitriles Aralkylamines Morpholines Trialkylamines Oxacyclic compounds Nitriles Dialkyl ethers Azacyclic compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzophenone - Aryl-phenylketone - Diphenylmethane - Benzonitrile - Benzoyl - Benzylamine - Phenylmethylamine - Aryl ketone - Aralkylamine - Morpholine - Oxazinane - Tertiary aliphatic amine - Tertiary amine - Ketone - Oxacycle - Organoheterocyclic compound - Azacycle - Dialkyl ether - Nitrile - Carbonitrile - Ether - Organooxygen compound - Amine - Hydrocarbon derivative - Organonitrogen compound - Organic oxide - Cyanide - Organic oxygen compound - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as benzophenones. These are organic compounds containing a ketone attached to two phenyl groups.
• 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: 306.400 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 306.137 Da
• Monoisotopic Mass: 306.137 Da
• Topological Polar Surface Area: 53.300 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 450.000
• 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