N-(4-Nitrophenyl)diethanolamine - ≥98% , CAS No.18226-17-0

CAS: 18226-17-0 Cat. No.: N587776 Molecular Weight: 226.23

GRADE & PURITY ≥98%

Synonyms

2,2'-((4-Nitrophenyl)azanediyl)diethanol | DTXSID3066340 | 2,2'-[(4-NITROPHENYL)IMINO]BISETHANOL | Ethanol,2'-[(p-nitrophenyl)imino]di- | NS-02842 | (S)-(+)-5-Oxo-2-tetrahydrofuroic Acid | SCHEMBL168393 | UNII-9TAJ327HG4 | 2,2/'-[(4-nitrophenyl)imino]bise

Storage

Store at 2-8°C,Desiccated

Shipped In

Wet ice

Specifications

Synonyms

2, 2'-((4-Nitrophenyl)azanediyl)diethanol | DTXSID3066340 | 2, 2'-[(4-NITROPHENYL)IMINO]BISETHANOL | Ethanol, 2'-[(p-nitrophenyl)imino]di- | NS-02842 | (S)-(+)-5-Oxo-2-tetrahydrofuroic Acid | SCHEMBL168393 | UNII-9TAJ327HG4 | 2, 2/'-[(4-nitrophenyl)imino]bise

Specifications & Purity

≥98%

Storage

Store at 2-8°C, Desiccated

Shipped In

Wet ice

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

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1=CC(=CC=C1N(CCO)CCO)[N+](=O)[O-]
• IUPAC Name: 2-[N-(2-hydroxyethyl)-4-nitroanilino]ethanol
• InChIKey: CDEQUHCAZLSDTD-UHFFFAOYSA-N
• INCHI: 1S/C10H14N2O4/c13-7-5-11(6-8-14)9-1-3-10(4-2-9)12(15)16/h1-4,13-14H,5-8H2
• Isomeric SMILES: C1=CC(=CC=C1N(CCO)CCO)[N+](=O)[O-]
• Molecular Weight: 226.23
• Reaxy-Rn: 2811838
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2811838&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Nitrobenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Nitrobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitrobenzenes
• Alternative Parents: Nitroaromatic compounds Dialkylarylamines Aniline and substituted anilines 1,2-aminoalcohols Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Primary alcohols Organopnictogen compounds Organic zwitterions Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrobenzene - Nitroaromatic compound - Tertiary aliphatic/aromatic amine - Dialkylarylamine - Aniline or substituted anilines - 1,2-aminoalcohol - C-nitro compound - Tertiary amine - Organic nitro compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Alkanolamine - Hydrocarbon derivative - Organic oxygen compound - Primary alcohol - Organooxygen compound - Organonitrogen compound - Organic zwitterion - Organic nitrogen compound - Alcohol - Organopnictogen compound - Organic oxide - Amine - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as nitrobenzenes. These are compounds containing a nitrobenzene moiety, which consists of a benzene ring with a carbon bearing a nitro group.
• 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

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 226.230 g/mol
• XLogP3: 0.500
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 226.095 Da
• Monoisotopic Mass: 226.095 Da
• Topological Polar Surface Area: 89.500 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 205.000
• 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