4,13-Diaza-18-crown 6-Ether - ≥98% , CAS No.23978-55-4

CAS: 23978-55-4 Cat. No.: D132890 Molecular Weight: 262.35 Beilstein Registry Number: 609764 EC Number: 245-965-0

GRADE & PURITY ≥98%

Synonyms

H11456 | NSC-339325 | 1,10,16-Tetraoxa-4,13-diazacyclooctadecane | 1,10-DIAZA-18-CROWN ETHER | 2-Thiocyanoethyl dodecanoate | BBL010296 | Nuocure 28 | 1,10,13-Tetraoxa-7,16-diazacyclooctadecane | 1,4,10,13-Tetraoxa-7,16-diazacyclooctadecane, >=96% | 7,16-

Storage

Store at 2-8°C

Shipped In

Wet ice

Overview

1,4,10,13-Tetraoxa-7,16-diazacyclooctadecane is a crown ether, which can be used:

• In the spectroscopic studies of its complex-forming reaction with iodine

• To prepare the ligand 7,16-bis(5-t-butyl-2-hydroxybenzyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadecane

• As a ligand in the study of zirconium facilitated hydrolysis of a dipeptide at neutral pH

Specifications

Synonyms

H11456 | NSC-339325 | 1, 10, 16-Tetraoxa-4, 13-diazacyclooctadecane | 1, 10-DIAZA-18-CROWN ETHER | 2-Thiocyanoethyl dodecanoate | BBL010296 | Nuocure 28 | 1, 10, 13-Tetraoxa-7, 16-diazacyclooctadecane | 1, 4, 10, 13-Tetraoxa-7, 16-diazacyclooctadecane, >=96% | 7, 16-

Specifications & Purity

≥98%

Storage

Store at 2-8°C

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488184714
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488184714
• Canonical Smiles: C1COCCOCCNCCOCCOCCN1
• IUPAC Name: 1,4,10,13-tetraoxa-7,16-diazacyclooctadecane
• InChIKey: NLMDJJTUQPXZFG-UHFFFAOYSA-N
• INCHI: 1S/C12H26N2O4/c1-5-15-9-10-17-7-3-14-4-8-18-12-11-16-6-2-13-1/h13-14H,1-12H2
• Isomeric SMILES: C1COCCOCCNCCOCCOCCN1
• WGK Germany: 2
• RTECS: HM1650000
• Molecular Weight: 262.35
• Beilstein: 609764
• Reaxy-Rn: 609764
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=609764&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic nitrogen compounds
    • Class Organonitrogen compounds
      • Subclass Amines
        • Level5 Secondary amines
          • Level6 Dialkylamines

• Kingdom: Organic compounds
• Superclass: Organic nitrogen compounds
• Class: Organonitrogen compounds
• Subclass: Amines
• Intermediate Tree Nodes: Secondary amines
• Direct Parent: Dialkylamines
• Alternative Parents: Oxacyclic compounds Dialkyl ethers Azacyclic compounds Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Oxacycle - Azacycle - Organoheterocyclic compound - Ether - Secondary aliphatic amine - Dialkyl ether - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Organooxygen compound - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as dialkylamines. These are organic compounds containing a dialkylamine group, characterized by two alkyl groups bonded to the amino nitrogen.
• 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

Associated Targets(Human)

MCF7 (126967 Activities)

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MOLT-4 (49676 Activities)

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MIA PaCa-2 (5949 Activities)

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HCT-116 (91556 Activities)

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NCI-H460 (60772 Activities)

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HeLa (62764 Activities)

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Associated Targets(non-human)

Bacillus subtilis (32866 Activities)

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Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in water.
• Sensitivity: air sensitive
• Boil Point(°C): 112.0 - 116.0 °C
• Melt Point(°C): 115 °C
• Molecular Weight: 262.350 g/mol
• XLogP3: -1.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 0
• Exact Mass: 262.189 Da
• Monoisotopic Mass: 262.189 Da
• Topological Polar Surface Area: 61.000 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 138.000
• 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

References

1. Zhang Yu, Zheng Jianzhi, Li Xijuan, Wu Ying, Zhang Ke.  (2023)  Stoichiometric Imbalance-promoted Step-growth Polymerization Based on Self-accelerating Three-component Reaction.  CHEMICAL RESEARCH IN CHINESE UNIVERSITIES,  39  (5): (822-828).  [PMID:] [10.1007/s40242-023-3173-3]

2. Saisai Wang, Liqi Wan, Chunxiao Jin, Tao Wang, Kaixuan Zhuge, Yuxue Yue, Haiting Cai, Bolin Wang, Renqin Chang, Jia Zhao, Xiaonian Li.  (2023)  Mechanistic insight into acetylene hydrochlorination with Ru-ligands via dual activation promoted by metal-ligands cooperative catalysis.  APPLIED CATALYSIS A-GENERAL,      [PMID:] [10.1016/j.apcata.2023.119382]