N,O-Di(2-hydroxyethyl)-2-amino-5-nitrophenol - ≥95% , CAS No.59820-43-8

CAS: 59820-43-8 Cat. No.: N185480 Molecular Weight: 242.2 EC Number: 611-897-9

GRADE & PURITY ≥95%

Synonyms

DTXSID6021458 | 2-[2-(2-hydroxyethoxy)-4-nitroanilino]ethanol | COLIPA B038 | HC YELLOW NO. 4 [IARC] | N,O-Di(2-hydroxyethyl)-2-amino-5-nitrophenol | Colorex HCY4 | Tox21_201014 | 2-((2-(2-Hydroxyethoxy)-4-nitrophenyl)amino)ethanol | 2-(3-NITRO-6-(.BETA.-

Storage

Protected from light,Room temperature,Argon charged

Shipped In

Normal

Specifications

Synonyms

DTXSID6021458 | 2-[2-(2-hydroxyethoxy)-4-nitroanilino]ethanol | COLIPA B038 | HC YELLOW NO. 4 [IARC] | N, O-Di(2-hydroxyethyl)-2-amino-5-nitrophenol | Colorex HCY4 | Tox21_201014 | 2-((2-(2-Hydroxyethoxy)-4-nitrophenyl)amino)ethanol | 2-(3-NITRO-6-(.BETA.-

Specifications & Purity

≥95%

Storage

Protected from light, Room temperature, Argon charged

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Pubchem Sid: 504753823
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504753823
• Canonical Smiles: C1=CC(=C(C=C1[N+](=O)[O-])OCCO)NCCO
• IUPAC Name: 2-[2-(2-hydroxyethoxy)-4-nitroanilino]ethanol
• InChIKey: PNENOUKIPPERMY-UHFFFAOYSA-N
• INCHI: 1S/C10H14N2O5/c13-4-3-11-9-2-1-8(12(15)16)7-10(9)17-6-5-14/h1-2,7,11,13-14H,3-6H2
• Isomeric SMILES: C1=CC(=C(C=C1[N+](=O)[O-])OCCO)NCCO
• Molecular Weight: 242.2
• Reaxy-Rn: 11323391
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=11323391&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: Nitrophenyl ethers
• Alternative Parents: Aminophenyl ethers Phenylalkylamines Phenoxy compounds Nitroaromatic compounds Aniline and substituted anilines Secondary alkylarylamines Alkyl aryl ethers 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: Nitrophenyl ether - Aminophenyl ether - Phenoxy compound - Nitroaromatic compound - Phenol ether - Phenylalkylamine - Aniline or substituted anilines - Alkyl aryl ether - Secondary aliphatic/aromatic amine - 1,2-aminoalcohol - C-nitro compound - Organic nitro compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Secondary amine - Ether - Alkanolamine - Organic nitrogen compound - Primary alcohol - Organooxygen compound - Organonitrogen compound - Organic zwitterion - Hydrocarbon derivative - Organic oxide - Amine - Organopnictogen compound - Organic oxygen compound - Alcohol - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as nitrophenyl ethers. These are aromatic compounds containing a nitrobenzene moiety that carries an ether group on the benzene ring.
• External Descriptors: C-nitro compound

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

Associated Targets(Human)

AR Tclin Androgen Receptor (11781 Activities)

Discover Target: AR

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

TSHR Tclin Thyroid stimulating hormone receptor (29986 Activities)

Discover Target: TSHR

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Sensitivity: light sensitive
• Melt Point(°C): 143.6 °C
• Molecular Weight: 242.230 g/mol
• XLogP3: 0.300
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 6
• Exact Mass: 242.09 Da
• Monoisotopic Mass: 242.09 Da
• Topological Polar Surface Area: 108.000 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 233.000
• 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