4-Morpholin-4-yl-2-nitrobenzoic acid - ≥97% , CAS No.404010-98-6

CAS: 404010-98-6 Cat. No.: M193258 Fórmula: C₁₁H₁₂N₂O₅ Peso molecular: 252.22

GRADE & PURITY ≥97%

Synonyms

MFCD12198419 | SCHEMBL1370884 | DS-1067 | 4-Morpholino-2-nitrobenzoic acid | 4-Morpholin-4-yl-2-nitrobenzoic acid | 4-(MORPHOLIN-4-YL)-2-NITROBENZOIC ACID | A873351 | DTXSID20672546 | AKOS015920003

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

MFCD12198419 | SCHEMBL1370884 | DS-1067 | 4-Morpholino-2-nitrobenzoic acid | 4-Morpholin-4-yl-2-nitrobenzoic acid | 4-(MORPHOLIN-4-YL)-2-NITROBENZOIC ACID | A873351 | DTXSID20672546 | AKOS015920003

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥97%

Nombres e identificadores

Sonrisas canónicas

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

IUPAC Name

4-morpholin-4-yl-2-nitrobenzoic acid

InChIKey

XTCFTNJWMQVACD-UHFFFAOYSA-N

INCHI

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

Isómeros SMILES

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

Peso molecular

252.22

Reaxy-Rn

15538292

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=15538292&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: 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 Organic salts Hydrocarbon derivatives Organic oxides Organic cations
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Nitrobenzoate - Phenylmorpholine - Aminobenzoic acid - Aminobenzoic acid or derivatives - Benzoic acid or derivatives - Benzoic acid - Nitrobenzene - Nitroaromatic compound - Benzoyl - Dialkylarylamine - Aniline or substituted anilines - Monocyclic benzene moiety - Benzenoid - Organic nitro compound - Amino acid or derivatives - C-nitro compound - Amino acid - Tertiary amine - Azacycle - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Carboxylic acid derivative - Carboxylic acid - Dialkyl ether - Ether - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Oxacycle - Organic salt - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Amine - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Organic cation - Aromatic heteromonocyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Peso molecular: 252.220 g/mol
• XLogP3: 1.200
• 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

Preguntas frecuentes

What is the purity of this product?

This product is supplied at ≥97% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

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

The CAS Number is 404010-98-6, the molecular formula is C11H12N2O5, and the molecular weight is 252.22 g/mol. InChIKey XTCFTNJWMQVACD-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.