(1S,2S)-(+)-2-Amino-1-(4-nitrophenyl)-1,3-propanediol - ≥99% , CAS No.2964-48-9

CAS: 2964-48-9 Cat. No.: I169359 Peso molecular: 212.2 Número EC: 221-001-4

GRADE & PURITY ≥99%

Synonyms

O10017 | AS-18270 | (1S,2S)-(+)-2-Amino-1-(4-nitrophenyl)-1,3-propanediol | AC-11828 | (1s,2s)-2-amino-1-(4-nitrophenyl)propane-1,3-diol | L-threo-(+)-2-Amino-1-(4-nitrophenyl)-1,3-propanediol | L-(+)-threo-2-Amino-1-(4-nitrophenyl)-1,3-propanediol | (1S,

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

O10017 | AS-18270 | (1S, 2S)-(+)-2-Amino-1-(4-nitrophenyl)-1, 3-propanediol | AC-11828 | (1s, 2s)-2-amino-1-(4-nitrophenyl)propane-1, 3-diol | L-threo-(+)-2-Amino-1-(4-nitrophenyl)-1, 3-propanediol | L-(+)-threo-2-Amino-1-(4-nitrophenyl)-1, 3-propanediol | (1S,

Especificaciones y pureza

≥99%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥99%

Nombres e identificadores

• Pubchem Sid: 488188742
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488188742
• Sonrisas canónicas: C1=CC(=CC=C1C(C(CO)N)O)[N+](=O)[O-]
• IUPAC Name: (1S,2S)-2-amino-1-(4-nitrophenyl)propane-1,3-diol
• InChIKey: OCYJXSUPZMNXEN-IUCAKERBSA-N
• INCHI: 1S/C9H12N2O4/c10-8(5-12)9(13)6-1-3-7(4-2-6)11(14)15/h1-4,8-9,12-13H,5,10H2/t8-,9-/m0/s1
• Isómeros SMILES: C1=CC(=CC=C1[C@@H]([C@H](CO)N)O)[N+](=O)[O-]
• WGK Alemania: 3
• Peso molecular: 212.2
• Reaxy-Rn: 1249698
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1249698&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Nitrobenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Nitrobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitrobenzenes
• Alternative Parents: Nitroaromatic compounds Aralkylamines Secondary alcohols 1,2-aminoalcohols Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Primary alcohols Organopnictogen compounds Organic zwitterions Organic oxides Monoalkylamines Hydrocarbon derivatives Aromatic alcohols
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrobenzene - Nitroaromatic compound - Aralkylamine - 1,2-aminoalcohol - C-nitro compound - Secondary alcohol - Organic nitro compound - Organic oxoazanium - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organopnictogen compound - Organic zwitterion - Aromatic alcohol - Amine - Primary amine - Primary alcohol - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Alcohol - Primary aliphatic amine - Hydrocarbon derivative - Organic oxide - Aromatic homomonocyclic compound
• Descripción: 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: 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 (no humanos)

Pseudomonas aeruginosa (123386 Activities)

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Micrococcus luteus (7463 Activities)

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Staphylococcus aureus (210822 Activities)

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Escherichia coli (133304 Activities)

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Salmonella typhi (4293 Activities)

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Shigella dysenteriae (933 Activities)

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Bacillus (868 Activities)

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Bacillus subtilis (32866 Activities)

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Mecanismos de acción

Propiedades químicas y físicas

• Rotación específica [α]: 33° (C=1,6mol/l HCl)
• Punto de fusión (°C): 165 °C
• Peso molecular: 212.200 g/mol
• XLogP3: -0.700
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 212.08 Da
• Monoisotopic Mass: 212.08 Da
• Topological Polar Surface Area: 112.000 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 211.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• 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. Wei Xue-Wei, Zhao Xin-Xin, Li Yi, Meng Xiao-Yu, Zhou Qiong, Ye Hai-Mu.  (2022)  Distinctive Polymorphism-like Isodimorphism in Poly(propylene succinate-ran-propylene fumarate).  CHINESE JOURNAL OF POLYMER SCIENCE,  40  (6): (602-610).  [PMID:] [10.1007/s10118-022-2717-1]

2. Shen Xiao-Long, Wang Zi-Qing, Wang Qing-Yin, Liu Shao-Ying, Wang Gong-Ying.  (2018)  Synthesis of Poly(isosorbide carbonate) via Melt Polycondensation Catalyzed by Ca/SBA-15 Solid Base.  CHINESE JOURNAL OF POLYMER SCIENCE,  36  (9): (1027-1035).  [PMID:] [10.1007/s10118-018-2137-4]