trans-1,2-Cyclohexanediaminetetraacetic Acid Monohydrate - AR, ≥98% , CAS No.125572-95-4

CAS: 125572-95-4 Cat. No.: D104446 Molecular Weight: 364.35 Beilstein Registry Number: 3222748 EC Number: 681-197-6

GRADE & PURITY AR, ≥98%

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

Overview

Trans-1,2-Diaminocyclohexane-N,N,N',N'-tetraacetic acid monohydrate is an analytical reagent and a complexating agent for sodium.
Ligand used to prepare lanthanide shift reagents.

Specifications

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

Specifications & Purity

AR, ≥98%

Storage

Room temperature

Shipped In

Normal

Grade

AR

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488192201
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488192201
• Canonical Smiles: 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
• Isomeric SMILES: C1CC[C@H]([C@@H](C1)N(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O.O
• WGK Germany: 3
• Alternate CAS: 145819-99-4,123333-90-4,125572-95-4
• Molecular Weight: 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
    • Class Carboxylic acids and derivatives
      • Subclass Tetracarboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: 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
• Description: 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

Chemical and Physical Properties

• Solubility: Soluble in water (partly), 1N sodium hydroxide (30 mg/ml), and alkali solutions. Insoluble in most common organic solvents.
• Sensitivity: Moisture sensitive.
• Melt Point(°C): 213-216°C
• Molecular Weight: 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

References

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]