trans-1,2-Cyclohexanediaminetetraacetic Acid Monohydrate - for synthesis , CAS No.125572-95-4

CAS: 125572-95-4 Cat. No.: T431662 Peso molecular: 364.35 Beilstein Registry Number: 3222748 Número EC: 681-197-6

GRADE & PURITY for Synthesis

Synonyms

2,2',2'',2'''-((1R,2R)-rel-Cyclohexane-1,2-diylbis(azanetriyl))tetraacetic acid hydrate | DCTA (monohydrate) | Cyclohexane-1,2-diamine-N,N,N',N'-tetraacetic acid monohydrate, trans- | DTXSID20369106 | O10553 | trans-1,2-Diaminocyclohexane-N,N,N',N'-tetraa

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

2, 2', 2'', 2'''-((1R, 2R)-rel-Cyclohexane-1, 2-diylbis(azanetriyl))tetraacetic acid hydrate | DCTA (monohydrate) | Cyclohexane-1, 2-diamine-N, N, N', N'-tetraacetic acid monohydrate, trans- | DTXSID20369106 | O10553 | trans-1, 2-Diaminocyclohexane-N, N, N', N'-tetraa

Especificaciones y pureza

for synthesis

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Grado

for Synthesis

Nombres e identificadores

• Sonrisas canónicas: C1CCC(C(C1)N(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O.O
• IUPAC Name: 2-[[(1R,2R)-2-[bis(carboxymethyl)amino]cyclohexyl]-(carboxymethyl)amino]acetic acid;hydrate
• InChIKey: VASZYFIKPKYGNC-DHTOPLTISA-N
• INCHI: 1S/C14H22N2O8.H2O/c17-11(18)5-15(6-12(19)20)9-3-1-2-4-10(9)16(7-13(21)22)8-14(23)24;/h9-10H,1-8H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24);1H2/t9-,10-;/m1./s1
• Isómeros SMILES: C1CC[C@H]([C@@H](C1)N(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O.O
• WGK Alemania: 3
• CAS alternativo: 145819-99-4,123333-90-4,125572-95-4
• Peso molecular: 364.35
• Beilstein: 3222748
• Reaxy-Rn: 6884761
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=6884761&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Clase Carboxylic acids and derivatives
      • Subclass Tetracarboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Clase: Carboxylic acids and derivatives
• Subclass: Tetracarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Tetracarboxylic acids and derivatives
• Alternative Parents: Alpha amino acids Cyclohexylamines Trialkylamines Amino acids Carboxylic acids Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic homomonocyclic compounds
• Substituents: Tetracarboxylic acid or derivatives - Alpha-amino acid - Alpha-amino acid or derivatives - Cyclohexylamine - Amino acid or derivatives - Amino acid - Tertiary aliphatic amine - Tertiary amine - Carboxylic acid - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Carbonyl group - Organopnictogen compound - Amine - Organic oxygen compound - Aliphatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as tetracarboxylic acids and derivatives. These are carboxylic acids containing exactly four carboxyl groups.
• 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): 213-216°C
• Peso molecular: 364.350 g/mol
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 11
• Rotatable Bond Count: 10
• Exact Mass: 364.148 Da
• Monoisotopic Mass: 364.148 Da
• Topological Polar Surface Area: 157.000 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 419.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• 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: 2

XLogP3

Referencias

1. Jinming Wang, Jiarong Yang, Xiaofang Cheng, Rui Xiao, Yangfei Zhao, Huimiao Xu, Yaya Zhu, Zipeng Yan, Mohammad Mehdi Ommati, Ram Kumar Manthari, Jundong Wang.  (2019)  Calcium Alleviates Fluoride-Induced Bone Damage by Inhibiting Endoplasmic Reticulum Stress and Mitochondrial Dysfunction.  JOURNAL OF AGRICULTURAL AND FOOD CHEMISTRY,      [PMID:31464433] [10.1021/acs.jafc.9b04295]

2. Md Saikat Hossain Bhuiyan, Wenxia Wang, Jin Gao, Xiaochen Jia, Hu Zhao, Md Mijanur Rahman Rajib, Heng Yin.  (2025)  Preharvest application of alginate oligosaccharides enhances the postharvest storage of kiwiberry by regulating cell wall degradation.  POSTHARVEST BIOLOGY AND TECHNOLOGY,      [PMID:] [10.1016/j.postharvbio.2025.114102]