Methyl 2-Methyl-3-morpholinobenzoate - ≥97% , CAS No.886497-09-2

CAS: 886497-09-2 Cat. No.: M293891 Formule: C₁₃H₁₇NO₃ Poids moléculaire: 235.279

GRADE & PURITY ≥97%

Storage

Room temperature

Shipped In

Normal

Specifications

Spécifications et pureté

≥97%

Conditions de stockage de stockage

Room temperature

Expédié en

Normal

Pureté

≥97%

Noms et identifiants

Sourires canoniques

CC1=C(C=CC=C1N2CCOCC2)C(=O)OC

IUPAC Name

methyl 2-methyl-3-morpholin-4-ylbenzoate

InChIKey

PMSJSQLGRJYBQX-UHFFFAOYSA-N

INCHI

1S/C13H17NO3/c1-10-11(13(15)16-2)4-3-5-12(10)14-6-8-17-9-7-14/h3-5H,6-9H2,1-2H3

Isomères SMILES

CC1=C(C=CC=C1N2CCOCC2)C(=O)OC

Poids moléculaire

235.279

Reaxy-Rn

32167845

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=32167845&ln=

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: Benzoic acid esters Aminobenzoic acids and derivatives Dialkylarylamines Benzoyl derivatives Aniline and substituted anilines Aminotoluenes Methyl esters Amino acids and derivatives Oxacyclic compounds Dialkyl ethers Azacyclic compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylmorpholine - Aminobenzoic acid or derivatives - Benzoate ester - Benzoic acid or derivatives - Benzoyl - Tertiary aliphatic/aromatic amine - Dialkylarylamine - Aniline or substituted anilines - Aminotoluene - Toluene - Benzenoid - Monocyclic benzene moiety - Methyl ester - Tertiary amine - Amino acid or derivatives - Carboxylic acid ester - Oxacycle - Azacycle - Carboxylic acid derivative - Dialkyl ether - Ether - Amine - Organic oxide - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Organic nitrogen compound - Organonitrogen compound - Aromatic heteromonocyclic compound
• Description: 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

Propriétés chimiques et physiques

• Poids moléculaire: 235.280 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 235.121 Da
• Monoisotopic Mass: 235.121 Da
• Topological Polar Surface Area: 38.800 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 263.000
• 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

Foire aux questions

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.

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

The CAS Number is 886497-09-2, the molecular formula is C13H17NO3, and the molecular weight is 235.279 g/mol. InChIKey PMSJSQLGRJYBQX-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.

How is this product shipped?

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