1,3-dimethyl 2-aminobenzene-1,3-dicarboxylate - ≥97% , CAS No.57053-02-8

CAS: 57053-02-8 Cat. No.: D176821 Molecular Weight: 209.1986

GRADE & PURITY ≥97%

Synonyms

aminoisophthalic acid dimethyl ester | SB11445 | SCHEMBL2895994 | FT-0726525 | AE-641/00784049 | EN300-6241545 | SY098029 | 1,3-dimethyl 2-aminobenzene-1,3-dicarboxylate | 1,3-Benzenedicarboxylic acid, 2-amino-, dimethyl ester | AKOS022649633 | dimethyl 2

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

aminoisophthalic acid dimethyl ester | SB11445 | SCHEMBL2895994 | FT-0726525 | AE-641/00784049 | EN300-6241545 | SY098029 | 1, 3-dimethyl 2-aminobenzene-1, 3-dicarboxylate | 1, 3-Benzenedicarboxylic acid, 2-amino-, dimethyl ester | AKOS022649633 | dimethyl 2

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 488197957
• Canonical Smiles: COC(=O)C1=C(C(=CC=C1)C(=O)OC)N
• IUPAC Name: dimethyl 2-aminobenzene-1,3-dicarboxylate
• InChIKey: QVBQPOJYBWWILD-UHFFFAOYSA-N
• INCHI: 1S/C10H11NO4/c1-14-9(12)6-4-3-5-7(8(6)11)10(13)15-2/h3-5H,11H2,1-2H3
• Isomeric SMILES: COC(=O)C1=C(C(=CC=C1)C(=O)OC)N
• Molecular Weight: 209.1986
• Reaxy-Rn: 2842798
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2842798&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Phthalic acid and derivatives
          • Level6 Phthalate esters
            • Level7 m-Phthalate esters

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Phthalic acid and derivatives - Phthalate esters
• Direct Parent: m-Phthalate esters
• Alternative Parents: M-phthalic acid and derivatives Benzoic acid esters Aminobenzoic acids and derivatives Benzoyl derivatives Aniline and substituted anilines Vinylogous amides Methyl esters Amino acids and derivatives Primary amines Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Meta-phthalic acid ester - Meta_phthalic_acid - Aminobenzoic acid or derivatives - Benzoate ester - Benzoyl - Aniline or substituted anilines - Vinylogous amide - Methyl ester - Carboxylic acid ester - Amino acid or derivatives - Carboxylic acid derivative - Primary amine - Organooxygen compound - Organonitrogen compound - Organic oxide - Amine - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as m-phthalate esters. These are ester derivatives of m-phthalic acids, which are based on a benzene 1,3-dicarboxylic acid skeleton.
• 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: 209.200 g/mol
• XLogP3: 1.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 209.069 Da
• Monoisotopic Mass: 209.069 Da
• Topological Polar Surface Area: 78.600 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 230.000
• 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