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

CAS: 2964-48-9 Cat. No.: I169359 Molecular Weight: 212.2 EC Number: 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

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,

Specifications & Purity

≥99%

Storage

Room temperature

Shipped In

Normal

Purity

≥99%

Names and Identifiers

• Pubchem Sid: 488188742
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488188742
• Canonical Smiles: 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
• Isomeric SMILES: C1=CC(=CC=C1[C@@H]([C@H](CO)N)O)[N+](=O)[O-]
• WGK Germany: 3
• Molecular Weight: 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
    • 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: 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

Associated Targets(non-human)

Pseudomonas aeruginosa (123386 Activities)

Explore this target

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

Micrococcus luteus (7463 Activities)

Explore this target

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

Staphylococcus aureus (210822 Activities)

Explore this target

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

Escherichia coli (133304 Activities)

Explore this target

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

Salmonella typhi (4293 Activities)

Explore this target

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

Shigella dysenteriae (933 Activities)

Explore this target

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

Bacillus (868 Activities)

Explore this target

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

Bacillus subtilis (32866 Activities)

Explore this target

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

Mechanisms of Action

Chemical and Physical Properties

• Specific Rotation[α]: 33° (C=1,6mol/l HCl)
• Melt Point(°C): 165 °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. 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]