Thymine-1-acetic acid - ≥98% , CAS No.20924-05-4

CAS: 20924-05-4 Cat. No.: T130008 Peso molecular: 184.15 Número EC: 629-059-6 PubChem CID: 853753

GRADE & PURITY ≥98%

Synonyms

DTXSID80357488 | 1-(carboxymethyl)thymine | J-506139 | TZDMCKHDYUDRMB-UHFFFAOYSA-N | SY019275 | FT-0660753 | A815021 | (thymin-1-yl)-acetic acid | 2-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)acetic acid | N1-thyminyl acetic acid | N-1-Carboxyme

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

DTXSID80357488 | 1-(carboxymethyl)thymine | J-506139 | TZDMCKHDYUDRMB-UHFFFAOYSA-N | SY019275 | FT-0660753 | A815021 | (thymin-1-yl)-acetic acid | 2-(5-methyl-2, 4-dioxo-1, 2, 3, 4-tetrahydropyrimidin-1-yl)acetic acid | N1-thyminyl acetic acid | N-1-Carboxyme

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥98%

Nombres e identificadores

• Pubchem Sid: 488191638
• Sonrisas canónicas: CC1=CN(C(=O)NC1=O)CC(=O)O
• IUPAC Name: 2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetic acid
• InChIKey: TZDMCKHDYUDRMB-UHFFFAOYSA-N
• INCHI: 1S/C7H8N2O4/c1-4-2-9(3-5(10)11)7(13)8-6(4)12/h2H,3H2,1H3,(H,10,11)(H,8,12,13)
• Isómeros SMILES: CC1=CN(C(=O)NC1=O)CC(=O)O
• WGK Alemania: 3
• PubChem CID: 853753
• Peso molecular: 184.15

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Clase Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Alpha amino acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Clase: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives
• Direct Parent: Alpha amino acids and derivatives
• Alternative Parents: Pyrimidones Hydropyrimidines Vinylogous amides Heteroaromatic compounds Ureas Lactams Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Alpha-amino acid or derivatives - Pyrimidone - Hydropyrimidine - Pyrimidine - Vinylogous amide - Heteroaromatic compound - Urea - Lactam - Azacycle - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Carboxylic acid - Organic nitrogen compound - Organic oxide - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Carbonyl group - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof.
• 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

• Punto de fusión (°C): 272-278°C
• Peso molecular: 184.150 g/mol
• XLogP3: -0.800
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 184.048 Da
• Monoisotopic Mass: 184.048 Da
• Topological Polar Surface Area: 86.700 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 308.000
• 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. Jun Wang, Zongyong Zhang, Yilong Ai, Fang Liu, Min-Min Chen, Dahai Liu.  (2021)  Lactobionic acid-modified thymine-chitosan nanoparticles as potential carriers for methotrexate delivery.  CARBOHYDRATE RESEARCH,      [PMID:33657498] [10.1016/j.carres.2021.108275]

2. Xiang Li, Xiaolei Dong, Jiale Zhou, Jianna Bao, Shichang Chen, Wangyang Lu, Xianming Zhang, Wenxing Chen.  (2020)  Confined crystallization and melting behaviors of poly(ethylene glycol) end-functionalized by hydrogen bonding groups: Effect of contents for functional units.  Polymer Crystallization,  3  (5): (e10158).  [PMID:] [10.1002/pcr2.10158]

3. Xubiao Luo, Tingting Shen, Lin Ding, Weiping Zhong, Jianfeng Luo, Shenglian Luo.  (2015)  Novel thymine-functionalized MIL-101 prepared by post-synthesis and enhanced removal of Hg2+ from water.  JOURNAL OF HAZARDOUS MATERIALS,      [PMID:26774986] [10.1016/j.jhazmat.2015.12.034]

4. Jiaqi Xu, Yuanke Zhang, Xiaoguang Zhu, Guixia Ling, Peng Zhang.  (2024)  Two-mode sensing strategies based on tunable cobalt metal organic framework active sites to detect Hg2+.  JOURNAL OF HAZARDOUS MATERIALS,      [PMID:38185088] [10.1016/j.jhazmat.2024.133424]

5. Xiaobo Zhu, Yu Hao, Liang-Feng Huang, Haichao Zhao, Liping Wang.  (2024)  Ultra-robust, highly stretchable and ambient temperature rapid self-healing polyurethane/graphene elastomers enabled by multi-type hydrogen bonds.  Journal of Materials Chemistry A,  12  (38): (26158-26169).  [PMID:] [10.1039/D4TA05090H]

6. Jinxin Chen, Zhihong Wang, Miao Ding, Ying Gu, Kun Ge, Xuejing Fan.  (2025)  Fabrication of bifunctional gold nanoparticles for self-calibration UV–Vis/surface-enhanced Raman spectroscopy dual-mode analysis of Hg2+ in milk.  FOOD CHEMISTRY,      [PMID:40541147] [10.1016/j.foodchem.2025.145180]