Nitroxazepine , CAS No.47439-36-1

CAS: 47439-36-1 Cat. No.: N1356194 PubChem CID: 27857

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Shipped In

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Specifications

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Action Type

INHIBITOR

Names and Identifiers

• Canonical Smiles: CN(C)CCCN1C2=CC=CC=C2OC3=C(C1=O)C=C(C=C3)[N+](=O)[O-]
• IUPAC Name: 5-[3-(dimethylamino)propyl]-8-nitrobenzo[b][1,4]benzoxazepin-6-one
• InChIKey: CGYWLLGTCBIGSR-UHFFFAOYSA-N
• INCHI: 1S/C18H19N3O4/c1-19(2)10-5-11-20-15-6-3-4-7-17(15)25-16-9-8-13(21(23)24)12-14(16)18(20)22/h3-4,6-9,12H,5,10-11H2,1-2H3
• Isomeric SMILES: CN(C)CCCN1C2=CC=CC=C2OC3=C(C1=O)C=C(C=C3)[N+](=O)[O-]
• Alternate CAS: 47439-36-1
• PubChem CID: 27857
• MeSH Entry Terms: 10-(3-(dimethylamino)propyl)-2-nitrodibenz(b,f)(1,4)-oxazepin-11(10H)-one;233-Go;2330 Go;nitroxazepine;sintamil

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Ethers

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Ethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Diarylethers
• Alternative Parents: Nitroaromatic compounds Benzenoids Tertiary carboxylic acid amides Trialkylamines Lactams Amino acids and derivatives Propargyl-type 1,3-dipolar organic compounds Oxacyclic compounds Organic oxoazanium compounds Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Diaryl ether - Nitroaromatic compound - Benzenoid - Tertiary carboxylic acid amide - Amino acid or derivatives - Carboxamide group - Lactam - C-nitro compound - Tertiary amine - Tertiary aliphatic amine - Organic nitro compound - Allyl-type 1,3-dipolar organic compound - Carboxylic acid derivative - Organic oxoazanium - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organoheterocyclic compound - Azacycle - Oxacycle - Organic oxide - Organic nitrogen compound - Organopnictogen compound - Organonitrogen compound - Amine - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as diarylethers. These are organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are aryl 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

Chemical and Physical Properties

• Molecular Weight: 341.400 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 341.138 Da
• Monoisotopic Mass: 341.138 Da
• Topological Polar Surface Area: 78.600 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 493.000
• 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