4-[(2，2-Dimethyl-4，6-dioxo-[1，3]dioxan-5-ylidenemethyl)-amino]-2-methoxy-benzoic acid methyl ester - ≥98% , CAS No.205448-64-2

CAS: 205448-64-2 Cat. No.: M693176 Peso molecular: 335.31 PubChem CID: 22646557

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥98%

Nombres e identificadores

• Sonrisas canónicas: CC1(OC(=O)C(=CNC2=CC(=C(C=C2)C(=O)OC)OC)C(=O)O1)C
• IUPAC Name: methyl 4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-2-methoxybenzoate
• InChIKey: FLQIWMCFHBVQGR-UHFFFAOYSA-N
• INCHI: 1S/C16H17NO7/c1-16(2)23-14(19)11(15(20)24-16)8-17-9-5-6-10(13(18)22-4)12(7-9)21-3/h5-8,17H,1-4H3
• Isómeros SMILES: CC1(OC(=O)C(=CNC2=CC(=C(C=C2)C(=O)OC)OC)C(=O)O1)C
• PubChem CID: 22646557
• Peso molecular: 335.31

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Methoxybenzoic acids and derivatives
          • Level6 O-methoxybenzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Methoxybenzoic acids and derivatives
• Direct Parent: O-methoxybenzoic acids and derivatives
• Alternative Parents: Aminobenzoic acids and derivatives Benzoic acid esters Tricarboxylic acids and derivatives Aminophenyl ethers Methoxyanilines Phenoxy compounds Methoxybenzenes Anisoles Benzoyl derivatives Alkyl aryl ethers Ketals 1,3-dioxanes Vinylogous amides Methyl esters Enoate esters Lactones Amino acids and derivatives Allylamines Secondary amines Enamines Oxacyclic compounds Carbonyl compounds Hydrocarbon derivatives Organic oxides Organopnictogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: O-methoxybenzoic acid or derivatives - Aminobenzoic acid or derivatives - Benzoate ester - Aminophenyl ether - Tricarboxylic acid or derivatives - Methoxyaniline - Phenoxy compound - Phenol ether - Aniline or substituted anilines - Anisole - Benzoyl - Methoxybenzene - Alkyl aryl ether - Ketal - Meta-dioxane - Vinylogous amide - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Methyl ester - Amino acid or derivatives - Lactone - Carboxylic acid ester - Acetal - Allylamine - Oxacycle - Carboxylic acid derivative - Organoheterocyclic compound - Enamine - Ether - Secondary amine - Organic oxygen compound - Hydrocarbon derivative - Carbonyl group - Amine - Organopnictogen compound - Organic oxide - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as o-methoxybenzoic acids and derivatives. These are benzoic acids in which the hydrogen atom at position 2 of the benzene ring is replaced by a methoxy 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

Propiedades químicas y físicas

• Peso molecular: 335.310 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 5
• Exact Mass: 335.101 Da
• Monoisotopic Mass: 335.101 Da
• Topological Polar Surface Area: 100.000 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 533.000
• 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