4-(Morpholin-4-yl)-3-nitrobenzoic acid - ≥98% , CAS No.26577-59-3

CAS: 26577-59-3 Cat. No.: M1073403 Fórmula: C₁₁H₁₂N₂O₅ Peso molecular: 252.23 PubChem CID: 3405809

GRAU & PUREZA ≥98%

Storage

Room temperature

Especificações

Especificações e pureza

≥98%

Condições de armazenamento de armazenamento

Room temperature

Pureza

≥98%

Nomes e identificadores

Sorrisos canónicos

C1COCCN1C2=C(C=C(C=C2)C(=O)O)[N+](=O)[O-]

IUPAC Name

4-morpholin-4-yl-3-nitrobenzoic acid

InChIKey

SREBONXEMNOUKV-UHFFFAOYSA-N

INCHI

1S/C11H12N2O5/c14-11(15)8-1-2-9(10(7-8)13(16)17)12-3-5-18-6-4-12/h1-2,7H,3-6H2,(H,14,15)

SMILES isoméricas

C1COCCN1C2=C(C=C(C=C2)C(=O)O)[N+](=O)[O-]

PubChem CID

3405809

Peso molecular

252.23

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Oxazinanes
      • Subclass Morpholines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Oxazinanes
• Subclass: Morpholines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylmorpholines
• Alternative Parents: Nitrobenzoic acids and derivatives Aminobenzoic acids Nitrobenzenes Benzoic acids Aniline and substituted anilines Nitroaromatic compounds Dialkylarylamines Benzoyl derivatives Amino acids Propargyl-type 1,3-dipolar organic compounds Oxacyclic compounds Organic oxoazanium compounds Azacyclic compounds Dialkyl ethers Carboxylic acids Hydrocarbon derivatives Organic oxides Organic salts Organic zwitterions
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Nitrobenzoate - Phenylmorpholine - Aminobenzoic acid - Aminobenzoic acid or derivatives - Benzoic acid or derivatives - Benzoic acid - Nitrobenzene - Nitroaromatic compound - Benzoyl - Tertiary aliphatic/aromatic amine - Dialkylarylamine - Aniline or substituted anilines - Monocyclic benzene moiety - Benzenoid - Organic nitro compound - Amino acid or derivatives - C-nitro compound - Tertiary amine - Amino acid - Azacycle - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Carboxylic acid derivative - Carboxylic acid - Dialkyl ether - Ether - Organic oxoazanium - Oxacycle - Organic oxygen compound - Organic oxide - Organic zwitterion - Organic nitrogen compound - Hydrocarbon derivative - Amine - Organonitrogen compound - Organooxygen compound - Organic salt - Aromatic heteromonocyclic compound
• Descrição: This compound belongs to the class of organic compounds known as phenylmorpholines. These are aromatic compounds containing a morpholine ring and a benzene ring linked to each other through a CC or a CN bond.
• 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

Propriedades químicas e físicas

• Peso molecular: 252.220 g/mol
• XLogP3: 1.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 2
• Exact Mass: 252.075 Da
• Monoisotopic Mass: 252.075 Da
• Topological Polar Surface Area: 95.600 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 324.000
• 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

Perguntas frequentes

What is the purity of this product?

This product is supplied at ≥98% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 26577-59-3, the molecular formula is C11H12N2O5, and the molecular weight is 252.23 g/mol. InChIKey SREBONXEMNOUKV-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.