2-Nitroetanol - ≥90% , CAS No.625-48-9

CAS: 625-48-9 Cat. No.: N110256 Peso molecular: 91.07 Beilstein Registry Number: 1633753 Número EC: 210-895-1

GRADE & PURITY ≥90%

Synonyms

NCGC00091621-01 | beta-Nitroalcohol | BRN 1633753 | EN300-23939 | Q22668732 | beta-Nitroethanol | CCRIS 6076 | InChI=1/C2H5NO3/c4-2-1-3(5)6/h4H,1-2H | DTXCID805751 | Ethanol, 2-nitro- | .beta.-Nitroethanol | MLS002152877 | N0368 | NCGC00091621-02 | .beta.

Storage

Argon charged,Room temperature

Shipped In

Normal

Descripción general

2-Nitroethanol is an effective cross-linking agent for inducing scleral tissue cross-linking‌. It inhibits methane production during in vitro rumen fermentation.

Specifications

Sinónimos

NCGC00091621-01 | beta-Nitroalcohol | BRN 1633753 | EN300-23939 | Q22668732 | beta-Nitroethanol | CCRIS 6076 | InChI=1/C2H5NO3/c4-2-1-3(5)6/h4H, 1-2H | DTXCID805751 | Ethanol, 2-nitro- | .beta.-Nitroethanol | MLS002152877 | N0368 | NCGC00091621-02 | .beta.

Especificaciones y pureza

≥90%

Condiciones de almacenamiento de almacenamiento

Argon charged, Room temperature

Enviado en

Normal

Pureza

≥90%

Nombres e identificadores

• Pubchem Sid: 488181594
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488181594
• Sonrisas canónicas: C(CO)[N+](=O)[O-]
• IUPAC Name: 2-nitroethanol
• InChIKey: KIPMDPDAFINLIV-UHFFFAOYSA-N
• INCHI: 1S/C2H5NO3/c4-2-1-3(5)6/h4H,1-2H2
• Isómeros SMILES: C(CO)[N+](=O)[O-]
• WGK Alemania: 3
• RTECS: KL9370000
• Peso molecular: 91.07
• Beilstein: 1633753
• Reaxy-Rn: 1633753
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1633753&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic 1,3-dipolar compounds
    • Clase Allyl-type 1,3-dipolar organic compounds
      • Subclass Organic nitro compounds

• Kingdom: Organic compounds
• Superclass: Organic 1,3-dipolar compounds
• Clase: Allyl-type 1,3-dipolar organic compounds
• Subclass: Organic nitro compounds
• Intermediate Tree Nodes: Not available
• Direct Parent: C-nitro compounds
• Alternative Parents: Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Alkanolamines Primary alcohols Organopnictogen compounds Organic zwitterions Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: C-nitro compound - Propargyl-type 1,3-dipolar organic compound - Organic oxoazanium - Alkanolamine - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organic zwitterion - Primary alcohol - Organooxygen compound - Organonitrogen compound - Alcohol - Aliphatic acyclic compound
• Descripción: This compound belongs to the class of organic compounds known as c-nitro compounds. These are compounds having the nitro group, -NO2 (free valence on nitrogen), which is attached to carbon.
• 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

Objetivos asociados (humanos)

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

TP53 Tchem Cellular tumor antigen p53 (48468 Activities)

Discover Target: TP53

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

SMAD3 Tchem Mothers against decapentaplegic homolog 3 (68039 Activities)

Discover Target: SMAD3

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

Objetivos asociados (no humanos)

Plasmodium falciparum (966862 Activities)

Explore this target

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

TGR Thioredoxin glutathione reductase (28579 Activities)

Discover Target: TGR

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

Mecanismos de acción

Propiedades químicas y físicas

• Solubilidad: Soluble in water; Soluble in Ethanol,Ether
• Sensibilidad: Moisture sensitive
• Índice de refracción: 1.445
• Punto de inflamación (°F): >235.4 °F
• Punto de inflamación (°C): 113 °C
• Punto de ebullición (°C): 194°C
• Punto de fusión (°C): -80°C
• Peso molecular: 91.070 g/mol
• XLogP3: -0.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 91.0269 Da
• Monoisotopic Mass: 91.0269 Da
• Topological Polar Surface Area: 66.100 Ų
• Heavy Atom Count: 6
• Formal Charge: 0
• Complexity: 47.200
• 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

Referencias

1. Fu Fengping, He Qian, Zhao Shizheng, Zhu Ting, Liao Fang.  (2021)  Synthesis of photoluminescent m-phenylenediamine-Rhodamine B copolymer dots: selective ultrahigh photocatalytic performance for catalytic reduction of nitro-compound.  RESEARCH ON CHEMICAL INTERMEDIATES,  47  (10): (4173-4192).  [PMID:] [10.1007/s11164-021-04512-9]