2-Methyl-3-morpholinobenzoic acid - ≥97% , CAS No.886501-40-2

CAS: 886501-40-2 Cat. No.: M294110 Molecular Weight: 221.26

GRADE & PURITY ≥97%

Synonyms

AKOS000302716 | SY019631 | 2-methyl-3-morpholin-4-ylbenzoic acid | DTXSID401284671 | MFCD06740122 | BB 0218063 | 2-methyl-3-morpholin-4-yl-benzoic Acid | SYRWDAQJCORHSV-UHFFFAOYSA-N | SCHEMBL672524 | A861592 | 2-Methyl-3-morpholinobenzoic Acid | AS-31726

Storage

Room temperature,Desiccated

Shipped In

Normal

Specifications

Synonyms

AKOS000302716 | SY019631 | 2-methyl-3-morpholin-4-ylbenzoic acid | DTXSID401284671 | MFCD06740122 | BB 0218063 | 2-methyl-3-morpholin-4-yl-benzoic Acid | SYRWDAQJCORHSV-UHFFFAOYSA-N | SCHEMBL672524 | A861592 | 2-Methyl-3-morpholinobenzoic Acid | AS-31726

Specifications & Purity

≥97%

Storage

Room temperature,Desiccated

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CC1=C(C=CC=C1N2CCOCC2)C(=O)O
• IUPAC Name: 2-methyl-3-morpholin-4-ylbenzoic acid
• InChIKey: SYRWDAQJCORHSV-UHFFFAOYSA-N
• INCHI: 1S/C12H15NO3/c1-9-10(12(14)15)3-2-4-11(9)13-5-7-16-8-6-13/h2-4H,5-8H2,1H3,(H,14,15)
• Isomeric SMILES: CC1=C(C=CC=C1N2CCOCC2)C(=O)O
• Molecular Weight: 221.26
• Reaxy-Rn: 21458216
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=21458216&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Oxazinanes
• Subclass: Morpholines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylmorpholines
• Alternative Parents: Aminobenzoic acids Benzoic acids Dialkylarylamines Benzoyl derivatives Aniline and substituted anilines Aminotoluenes Amino acids Oxacyclic compounds Dialkyl ethers Carboxylic acids Azacyclic compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylmorpholine - Aminobenzoic acid - Aminobenzoic acid or derivatives - Benzoic acid or derivatives - Benzoic acid - Aminotoluene - Aniline or substituted anilines - Dialkylarylamine - Tertiary aliphatic/aromatic amine - Benzoyl - Toluene - Monocyclic benzene moiety - Benzenoid - Amino acid - Tertiary amine - Amino acid or derivatives - Oxacycle - Azacycle - Carboxylic acid derivative - Carboxylic acid - Dialkyl ether - Ether - Organic oxide - Amine - Organooxygen compound - Organic nitrogen compound - Organic oxygen compound - Hydrocarbon derivative - 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

Chemical and Physical Properties

• Molecular Weight: 221.250 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 221.105 Da
• Monoisotopic Mass: 221.105 Da
• Topological Polar Surface Area: 49.800 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 251.000
• 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