Tris(hydroxymethyl)nitromethan - ≥98% , CAS No.126-11-4

CAS: 126-11-4 Cat. No.: T121596 Summenformel: C₄H₉NO₅ Molekulargewicht: 151.12 Beilstein Registry Number: 1768985 EG-Nummer: 204-769-5 PubChem CID: 31337

GRADE & PURITY ≥98%

Synonyms

2-(Hydroxymethyl)-2-nitro- 1,3-propanediol | Nitrotris(hydroxymethyl)methane | S.S.T sump saver tablets (Salt/Mix) | TRIS-HYDROXYMETHYLNITROMETHANE [INCI] | AS-17516 | 2-hydroxymethyl-2-nitro-1,3-propanediol(tris(hydroxymethyl)nitromethane) | Nitromethyli

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyme

2-(Hydroxymethyl)-2-nitro- 1,3-propanediol | Nitrotris(hydroxymethyl)methane | S.S.T sump saver tablets (Salt/Mix) | TRIS-HYDROXYMETHYLNITROMETHANE [INCI] | AS-17516 | 2-hydroxymethyl-2-nitro-1,3-propanediol(tris(hydroxymethyl)nitromethane) | Nitromethyli

Spezifikationen & Reinheit

≥98%

Storage

Room temperature

Verschickt in

Normal

Reinheit

≥98%

Namen und Kennungen

• Pubchem Sid: 488183164
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488183164
• Kanonisches Lächeln: C(C(CO)(CO)[N+](=O)[O-])O
• IUPAC Name: 2-(hydroxymethyl)-2-nitropropane-1,3-diol
• InChIKey: OLQJQHSAWMFDJE-UHFFFAOYSA-N
• INCHI: 1S/C4H9NO5/c6-1-4(2-7,3-8)5(9)10/h6-8H,1-3H2
• Isomere SMILES: C(C(CO)(CO)[N+](=O)[O-])O
• WGK Deutschland: 3
• RTECS: TY7350000
• PubChem CID: 31337
• Molekulargewicht: 151.12
• Beilstein: 1768985
• Reaxy-Rn: 742427

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic 1,3-dipolar compounds
• Klasse: 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 Primary alcohols Organopnictogen compounds Organonitrogen 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 - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organic zwitterion - Primary alcohol - Organooxygen compound - Organonitrogen compound - Alcohol - Aliphatic acyclic compound
• Beschreibung: 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

Zugehörige Ziele (menschlich)

THRB Tclin Thyroid hormone receptor beta-1 (7926 Activities)

Discover Target: THRB

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

Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Löslichkeit: Solubility in water: Completely soluble; Degree of Solubility in water: 2,200 g/l 20 °C; Very soluble in Alcohol; Very slightly soluble in Benzene
• Schmelzpunkt (°C): 214°C
• Molekulargewicht: 151.120 g/mol
• XLogP3: -2.200
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 151.048 Da
• Monoisotopic Mass: 151.048 Da
• Topological Polar Surface Area: 107.000 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 107.000
• 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