2,2’-(4-(2-hydroxyethylamino)-3-nitro-phenylimino - ≥98% , CAS No.33229-34-4

CAS: 33229-34-4 Cat. No.: H133802 Molecular Weight: 285.3 EC Number: 251-410-3

GRADE & PURITY ≥98%

Synonyms

2,2'-[[4-[(2-Hydroxyethyl)amino]-3-nitrophenyl]imino]bis-ethanol | DTXCID80193 | UNII-6C0EL1931V | HSDB 4213 | HC BLUE NO.2 | Tox21_202257 | CAS-33229-34-4 | NCGC00259806-01 | C19429 | HC Blue 2 | 2-[[4-[bis(2-hydroxyethyl)amino]-2-nitro-phenyl]amino]etha

Storage

Room temperature

Shipped In

Normal

Overview

2,2′-[4-(2-Hydroxyethylamino)-3-nitrophenylimino]diethanol (HC Blue No.2) is a water-soluble purple dye.
2,2′-[4-(2-Hydroxyethylamino)-3-nitrophenylimino]diethanol may be employed to improve the visibility of self-healing ureidopyrimidinone (UPy) hydrogel (poly(ethylene glycol) containing bifunctional UDP groups).

Specifications

Synonyms

2, 2'-[[4-[(2-Hydroxyethyl)amino]-3-nitrophenyl]imino]bis-ethanol | DTXCID80193 | UNII-6C0EL1931V | HSDB 4213 | HC BLUE NO.2 | Tox21_202257 | CAS-33229-34-4 | NCGC00259806-01 | C19429 | HC Blue 2 | 2-[[4-[bis(2-hydroxyethyl)amino]-2-nitro-phenyl]amino]etha

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488183276
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488183276
• Canonical Smiles: C1=CC(=C(C=C1N(CCO)CCO)[N+](=O)[O-])NCCO
• IUPAC Name: 2-[4-[bis(2-hydroxyethyl)amino]-2-nitroanilino]ethanol
• InChIKey: MIWUTEVJIISHCP-UHFFFAOYSA-N
• INCHI: 1S/C12H19N3O5/c16-6-3-13-11-2-1-10(9-12(11)15(19)20)14(4-7-17)5-8-18/h1-2,9,13,16-18H,3-8H2
• Isomeric SMILES: C1=CC(=C(C=C1N(CCO)CCO)[N+](=O)[O-])NCCO
• WGK Germany: 1
• RTECS: KL2880000
• Molecular Weight: 285.3
• Reaxy-Rn: 2148848
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2148848&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: Phenylalkylamines Nitroaromatic compounds Dialkylarylamines Aniline and substituted anilines Secondary alkylarylamines 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 - Phenylalkylamine - Secondary aliphatic/aromatic amine - 1,2-aminoalcohol - C-nitro compound - Tertiary amine - Organic nitro compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Alkanolamine - Organic oxoazanium - Secondary amine - Amine - Organic oxygen compound - Primary alcohol - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Organic nitrogen compound - Alcohol - Organic zwitterion - Organic oxide - Hydrocarbon derivative - 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: 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)

NR3C1 Tclin Glucocorticoid receptor (14987 Activities)

Discover Target: NR3C1

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

PPARG Tclin Peroxisome proliferator-activated receptor gamma (15191 Activities)

Discover Target: PPARG

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

TNF Tclin TNF-alpha (1897 Activities)

Discover Target: TNF

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

CXCL8 Tchem Interleukin-8 (642 Activities)

Discover Target: CXCL8

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

ALOX15B Tchem Arachidonate 15-lipoxygenase, type II (7244 Activities)

Discover Target: ALOX15B

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

ALDH1A1 Tchem Aldehyde dehydrogenase 1A1 (77053 Activities)

Discover Target: ALDH1A1

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

Lymphoblastoid cell (5959 Activities)

Explore this target

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

TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)

Discover Target: TDP1

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

Associated Targets(non-human)

Nfe2l2 Nuclear factor erythroid 2-related factor 2 (214 Activities)

Discover Target: Nfe2l2

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: water: soluble
• Melt Point(°C): 108-111°C
• Molecular Weight: 285.300 g/mol
• XLogP3: 0.400
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 8
• Exact Mass: 285.132 Da
• Monoisotopic Mass: 285.132 Da
• Topological Polar Surface Area: 122.000 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 281.000
• 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