D-(-)-threo-2-Amino-1-(4-nitrophenyl)-1,3-propanediol - ≥98%(T) , CAS No.716-61-0

CAS: 716-61-0 Cat. No.: S161025 Molecular Weight: 212.21 EC Number: 211-938-7

GRADE & PURITY ≥98%(T)

Synonyms

AC-11827 | (R,R)-2-amino-1-(4-nitrophenyl)propane-1,3-diol | trans-2-Amino-1-(4-nitrophenyl)propane-1,3-diol | AKOS005067262 | D77698 | SCHEMBL725933 | (1R,2R)-(-)-2-Amino-1-(4-nitrophenyl)-1,3-propanediol, 99% | W-104512 | Chloramphenicol base | (1R,2R)-

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

AC-11827 | (R, R)-2-amino-1-(4-nitrophenyl)propane-1, 3-diol | trans-2-Amino-1-(4-nitrophenyl)propane-1, 3-diol | AKOS005067262 | D77698 | SCHEMBL725933 | (1R, 2R)-(-)-2-Amino-1-(4-nitrophenyl)-1, 3-propanediol, 99% | W-104512 | Chloramphenicol base | (1R, 2R)-

Specifications & Purity

≥98%(T)

Storage

Room temperature

Shipped In

Normal

Purity

≥98%(T)

Names and Identifiers

• Pubchem Sid: 488184398
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488184398
• Canonical Smiles: C1=CC(=CC=C1C(C(CO)N)O)[N+](=O)[O-]
• IUPAC Name: (1R,2R)-2-amino-1-(4-nitrophenyl)propane-1,3-diol
• InChIKey: OCYJXSUPZMNXEN-RKDXNWHRSA-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-/m1/s1
• Isomeric SMILES: C1=CC(=CC=C1[C@H]([C@@H](CO)N)O)[N+](=O)[O-]
• WGK Germany: 3
• RTECS: TY3100000
• Molecular Weight: 212.21
• 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
    • Class Benzene and substituted derivatives
      • Subclass Nitrobenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: 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
• Description: 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: C-nitro compound - diol - amino alcohol

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

Associated Targets(non-human)

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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Aspergillus flavus (8875 Activities)

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Bacillus subtilis (32866 Activities)

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Cyberlindnera jadinii (900 Activities)

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Saccharomyces cerevisiae (19171 Activities)

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Candida albicans (78123 Activities)

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Mechanisms of Action

Chemical and Physical Properties

• Specific Rotation[α]: -30.5° (C=1,6mol/L HCl)
• Melt Point(°C): 163 °C
• Molecular Weight: 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

References

1. Xie Yuanyang, Huang Yu, Tang Dongyun, Cui Hongliang, Cao Haiyan.  (2018)  A competitive colorimetric chloramphenicol assay based on the non-cross-linking deaggregation of gold nanoparticles coated with a polyadenine-modified aptamer.  MICROCHIMICA ACTA,  185  (12): (1-9).  [PMID:30406418] [10.1007/s00604-018-3067-0]