2-Methyl-2-nitro-1,3-propanediol - ≥98%(GC) , CAS No.77-49-6

CAS: 77-49-6 Cat. No.: M158752 Peso molecular: 135.12 Beilstein Registry Number: 1(4)2537 Número EC: 201-031-4

GRADE & PURITY ≥98%(GC)

Synonyms

SCHEMBL220203 | BRN 1762621 | EPA Pesticide Chemical Code 573900 | AKOS005068315 | EINECS 201-031-4 | WLN: WNX1&1Q1Q | 2-METHYL-2-NITROPROPANE-1,3-DIOL | FT-0631332 | 1,3-Propanediol, 2-methyl-2-nitro- | CAS-77-49-6 | DTXCID3021437 | Tox21_302028 | Q27256

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

SCHEMBL220203 | BRN 1762621 | EPA Pesticide Chemical Code 573900 | AKOS005068315 | EINECS 201-031-4 | WLN: WNX1&1Q1Q | 2-METHYL-2-NITROPROPANE-1, 3-DIOL | FT-0631332 | 1, 3-Propanediol, 2-methyl-2-nitro- | CAS-77-49-6 | DTXCID3021437 | Tox21_302028 | Q27256

Especificaciones y pureza

≥98%(GC)

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥98%(GC)

Nombres e identificadores

• Pubchem Sid: 488180073
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488180073
• Sonrisas canónicas: CC(CO)(CO)[N+](=O)[O-]
• IUPAC Name: 2-methyl-2-nitropropane-1,3-diol
• InChIKey: LOTYADDQWWVBDJ-UHFFFAOYSA-N
• INCHI: 1S/C4H9NO4/c1-4(2-6,3-7)5(8)9/h6-7H,2-3H2,1H3
• Isómeros SMILES: CC(CO)(CO)[N+](=O)[O-]
• RTECS: TY8925000
• Peso molecular: 135.12
• Beilstein: 1(4)2537
• Reaxy-Rn: 1762621
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1762621&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 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
• 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

Propiedades químicas y físicas

• Solubilidad: Soluble in water
• Punto de fusión (°C): 156℃
• Peso molecular: 135.120 g/mol
• XLogP3: -1.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 135.053 Da
• Monoisotopic Mass: 135.053 Da
• Topological Polar Surface Area: 86.300 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 104.000
• 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

Referencias

1. Bo Tao, Zong-ning Yin.  (2020)  Synthesis of HA-SS-MP: A Prodrug With High Specificity for Cancer Cells.  Natural Product Communications,      [PMID:] [10.1177/1934578X20932761]