(-)-Cyclopenin , CAS No.20007-87-8

CAS: 20007-87-8 Cat. No.: C1022816 Formule: C₁₇H₁₄N₂O₃ Poids moléculaire: 294.3 PubChem CID: 271117

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Conditions de stockage de stockage

Store at -20°C

Expédié en

Ice chest + Ice pads

Ce produit nécessite l'expédition en chaîne froide. Les services terrestres et autres services économiques ne sont pas disponibles.

Noms et identifiants

• Sourires canoniques: CN1C(=O)C2=CC=CC=C2NC(=O)C13C(O3)C4=CC=CC=C4
• IUPAC Name: 4-methyl-3'-phenylspiro[1H-1,4-benzodiazepine-3,2'-oxirane]-2,5-dione
• InChIKey: APLKWZASYUZSBL-UHFFFAOYSA-N
• INCHI: 1S/C17H14N2O3/c1-19-15(20)12-9-5-6-10-13(12)18-16(21)17(19)14(22-17)11-7-3-2-4-8-11/h2-10,14H,1H3,(H,18,21)
• Isomères SMILES: CN1C(=O)C2=CC=CC=C2NC(=O)C13C(O3)C4=CC=CC=C4
• PubChem CID: 271117
• Poids moléculaire: 294.3

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Benzodiazepines
      • Subclass 1,4-benzodiazepines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Benzodiazepines
• Subclass: 1,4-benzodiazepines
• Intermediate Tree Nodes: Not available
• Direct Parent: 1,4-benzodiazepines
• Alternative Parents: Alpha amino acids and derivatives Benzene and substituted derivatives Vinylogous amides Tertiary carboxylic acid amides Secondary carboxylic acid amides Lactams Oxacyclic compounds Epoxides Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 1,4-benzodiazepine - Alpha-amino acid or derivatives - Monocyclic benzene moiety - Benzenoid - Tertiary carboxylic acid amide - Vinylogous amide - Carboxamide group - Lactam - Secondary carboxylic acid amide - Carboxylic acid derivative - Oxirane - Oxacycle - Azacycle - Organonitrogen compound - Organic oxide - Organic nitrogen compound - Organopnictogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxygen compound - Carbonyl group - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as 1,4-benzodiazepines. These are organic compounds containing a benzene ring fused to a 1,4-azepine.
• 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

Propriétés chimiques et physiques

• Point d'éclair (°F): Not applicable
• Point d'éclair (°C): Not applicable
• Poids moléculaire: 294.300 g/mol
• XLogP3: 1.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 294.1 Da
• Monoisotopic Mass: 294.1 Da
• Topological Polar Surface Area: 61.900 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 488.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• 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