piperolactam C - ≥95% , CAS No.116064-76-7

CAS: 116064-76-7 Cat. No.: P1327781 PubChem CID: 10881419

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Spécifications et pureté

≥95%

Conditions de stockage de stockage

Room temperature

Expédié en

Normal

Pureté

≥95%

Noms et identifiants

• Sourires canoniques: COC1=C(C(=C2C3=C1C4=CC=CC=C4C=C3NC2=O)OC)OC
• IUPAC Name: 13,14,15-trimethoxy-10-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2,4,6,8,12,14-heptaen-11-one
• InChIKey: GYYIMUXZCUHECT-UHFFFAOYSA-N
• INCHI: 1S/C18H15NO4/c1-21-15-12-10-7-5-4-6-9(10)8-11-13(12)14(18(20)19-11)16(22-2)17(15)23-3/h4-8H,1-3H3,(H,19,20)
• Isomères SMILES: COC1=C(C(=C2C3=C1C4=CC=CC=C4C=C3NC2=O)OC)OC
• CAS alternatif: 116064-76-7
• PubChem CID: 10881419

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Alkaloids and derivatives
    • Classe Aristolactams

• Kingdom: Organic compounds
• Superclass: Alkaloids and derivatives
• Classe: Aristolactams
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Aristolactams
• Alternative Parents: Phenanthrenes and derivatives Naphthalenes Isoindolones Indoles and derivatives Anisoles Alkyl aryl ethers Secondary carboxylic acid amides Lactams Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Aristolactam - Phenanthrene - Isoindolone - Naphthalene - Indole or derivatives - Isoindole or derivatives - Anisole - Alkyl aryl ether - Benzenoid - Carboxamide group - Secondary carboxylic acid amide - Lactam - Carboxylic acid derivative - Ether - Azacycle - Organoheterocyclic compound - Hydrocarbon derivative - Organic oxygen compound - Organic nitrogen compound - Organic oxide - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as aristolactams. These are phenanthrenic compounds containing a five-membered lactam ring and a 1,3-dioxolane ring fused to the phenanthrene ring system.
• 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

• Poids moléculaire: 309.300 g/mol
• XLogP3: 3.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 309.1 Da
• Monoisotopic Mass: 309.1 Da
• Topological Polar Surface Area: 56.800 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 470.000
• 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