Dimethyl 5-Aminoisophthalate - ≥98%(HPLC) , CAS No.99-27-4

CAS: 99-27-4 Cat. No.: D154212 Peso molecular: 209.2 Número EC: 202-743-8

GRADE & PURITY ≥98%(HPLC)

Synonyms

DEKPYXUDJRABNK-UHFFFAOYSA- | Z56889115 | AS-10926 | NSC34721 | NSC-34721 | FT-0620019 | 3,5-Dicarbomethoxyaniline | 1,3-Benzenedicarboxylic acid, 5-amino-, dimethyl ester | W-100045 | AC-11059 | AE-641/00787014 | MFCD00008435 | 5-amino isophtalic acid dim

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

DEKPYXUDJRABNK-UHFFFAOYSA- | Z56889115 | AS-10926 | NSC34721 | NSC-34721 | FT-0620019 | 3, 5-Dicarbomethoxyaniline | 1, 3-Benzenedicarboxylic acid, 5-amino-, dimethyl ester | W-100045 | AC-11059 | AE-641/00787014 | MFCD00008435 | 5-amino isophtalic acid dim

Especificaciones y pureza

≥98%(HPLC)

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥98%(HPLC)

Nombres e identificadores

• Pubchem Sid: 504754097
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504754097
• Sonrisas canónicas: COC(=O)C1=CC(=CC(=C1)N)C(=O)OC
• IUPAC Name: dimethyl 5-aminobenzene-1,3-dicarboxylate
• InChIKey: DEKPYXUDJRABNK-UHFFFAOYSA-N
• INCHI: 1S/C10H11NO4/c1-14-9(12)6-3-7(10(13)15-2)5-8(11)4-6/h3-5H,11H2,1-2H3
• Isómeros SMILES: COC(=O)C1=CC(=CC(=C1)N)C(=O)OC
• WGK Alemania: 3
• Peso molecular: 209.2
• Reaxy-Rn: 2116565
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2116565&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase 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
• Clase: 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 Dicarboxylic acids and derivatives Methyl esters Amino acids and derivatives Primary amines Organopnictogen compounds 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 - Dicarboxylic acid or derivatives - Methyl ester - Amino acid or derivatives - Carboxylic acid ester - Carboxylic acid derivative - Primary amine - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Amine - Organic oxygen compound - Organic nitrogen compound - Organic oxide - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Descripción: 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

Mecanismos de acción

Propiedades químicas y físicas

• Solubilidad: Soluble in Chloroform.
• Punto de fusión (°C): 178-182℃
• Peso molecular: 209.200 g/mol
• XLogP3: 0.900
• 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

Referencias

1. Xiaojuan Wang, Kuisuo Yang, Huacheng Xu, Yijun Huang, Congjie Gao, Xueli Gao.  (2023)  Incorporating functionalized acyl chloride monomer with rigid pyrrolidinyl group via two-step interfacial polymerization for improving permeability of reverse osmosis membranes.  DESALINATION,      [PMID:] [10.1016/j.desal.2023.116880]

2. Guan-Qi Zheng, Jia-Ning Wu, Lin Zhang, Qin Zhang, Lin Chen, Xiu-Li Wang, Hai-Bo Zhao, Bo-Wen Liu, Yu-Zhong Wang.  (2024)  Tailoring cross-linking temperature via hydrogen bonding and steric hindrance towards high-performance fire-Safe Polymer.  POLYMER,      [PMID:] [10.1016/j.polymer.2024.126908]

3. Shengjun Xu, Kuisuo Yang, Xiaojuan Wang, Kaiwen Ge, Huacheng Xu, Yijun Huang, Weizheng Zhang, Congjie Gao, Xueli Gao.  (2024)  Zwitterionic nanofiltration membrane with enhanced perm-selectivity and antifouling property via introducing acyl chloride monomer with rigid pyrrolidinyl group.  SEPARATION AND PURIFICATION TECHNOLOGY,      [PMID:] [10.1016/j.seppur.2024.129166]

4. Lei Zhang, Yi Wang, Yan Guo, Xi-Yuan Feng, Xiu-Li Wang, Lin Chen, Yu-Zhong Wang.  (2025)  Smart Crosslinkable Aromatic-Imine Enables Integrated Heat-Resistance, Flame Retardancy, Smoke Suppression and Non-Dripping for Polyester.  POLYMER DEGRADATION AND STABILITY,      [PMID:] [10.1016/j.polymdegradstab.2025.111747]