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

CAS: 126-11-4 Cat. No.: T121596 分子式: C₄H₉NO₅ 分子量: 151.12 Beilstein Registry Number: 1768985 EC番号: 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

同義語

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

仕様と純度

≥98%

保管条件

Room temperature

入荷

Normal

純度

≥98%

名前と識別子

• パブケム・シド: 488183164
• パブケム・シド・ウル: https://pubchem.ncbi.nlm.nih.gov/substance/488183164
• カノニカル・スマイル: 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
• 異性体SMILES: C(C(CO)(CO)[N+](=O)[O-])O
• WGKドイツ: 3
• RTECS: TY7350000
• PubChem CID: 31337
• 分子量: 151.12
• Beilstein: 1768985
• Reaxy-Rn: 742427

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic 1,3-dipolar compounds
• 分類: 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
• 説明: 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

関連ターゲット（人間）

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

作用メカニズム

化学的性質と物理的性質

• 溶解度: 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
• 融点（°C）: 214°C
• 分子量: 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