Diethylenetriamine - Standard for GC, ≥99%(GC) , CAS No.111-40-0

CAS: 111-40-0 Cat. No.: D100056 Formula: C₄H₁₃N₃ Molecular Weight: 103.17 Beilstein Registry Number: 605314 EC Number: 203-865-4

GRADE & PURITY Standard for GC, ≥99%(GC)

Synonyms

N-(2-Aminoethyl)ethylenediamine | n-(2-aminoethyl)-ethylenediamine | Tox21_201453 | 3-Aza-1,5-diaminopentane | J-520317 | Z104475186 | 2, 2'-Diaminodiethylamine | ChS-P 1 | NSC446 | NSC-446 | 2-(2-Aminoethylamino)ethylamine | Ancamine DETA | D.E.H. 20 | D

Storage

Room temperature,Argon charged

Shipped In

FedEx DG Service

Specifications

Synonyms

N-(2-Aminoethyl)ethylenediamine | n-(2-aminoethyl)-ethylenediamine | Tox21_201453 | 3-Aza-1,5-diaminopentane | J-520317 | Z104475186 | 2, 2'-Diaminodiethylamine | ChS-P 1 | NSC446 | NSC-446 | 2-(2-Aminoethylamino)ethylamine | Ancamine DETA | D.E.H. 20 | D

Specifications & Purity

Standard for GC, ≥99%(GC)

Storage

Room temperature,Argon charged

Shipped In

FedEx DG Service

Grade

Standard for GC

Purity

≥99%(GC)

Names and Identifiers

Pubchem Sid

528769573

Canonical Smiles

C(CNCCN)N

IUPAC Name

N'-(2-aminoethyl)ethane-1,2-diamine

InChIKey

RPNUMPOLZDHAAY-UHFFFAOYSA-N

INCHI

1S/C4H13N3/c5-1-3-7-4-2-6/h7H,1-6H2

Isomeric SMILES

C(CNCCN)N

WGK Germany

1

RTECS

IE1225000

UN Number

2079

Packing Group

II

Molecular Weight

103.17

Beilstein

605314

Reaxy-Rn

605314

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=605314&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: Organopnictogen compounds Monoalkylamines Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Secondary aliphatic amine - Organopnictogen compound - Hydrocarbon derivative - Primary amine - Primary aliphatic amine - Aliphatic acyclic 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: triamine - polyazaalkane

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)

CA2 Tclin Carbonic anhydrase II (17698 Activities)

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VDR Tclin Vitamin D receptor (26531 Activities)

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CA3 Tclin Carbonic anhydrase III (753 Activities)

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CA6 Tclin Carbonic anhydrase VI (993 Activities)

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CA1 Tclin Carbonic anhydrase I (13240 Activities)

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CA5B Tclin Carbonic anhydrase VB (957 Activities)

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CA5A Tclin Carbonic anhydrase VA (1168 Activities)

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CA14 Tclin Carbonic anhydrase XIV (1305 Activities)

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CA12 Tclin Carbonic anhydrase XII (6231 Activities)

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CA9 Tclin Carbonic anhydrase IX (8255 Activities)

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POLK Tbio DNA polymerase kappa (8653 Activities)

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APEX1 Tchem DNA-(apurinic or apyrimidinic site) lyase (38016 Activities)

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RECQL Tbio ATP-dependent DNA helicase Q1 (5575 Activities)

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MEN1 Tchem Menin/Histone-lysine N-methyltransferase MLL (48157 Activities)

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Associated Targets(non-human)

Ca7 Carbonic anhydrase VII (3 Activities)

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Ca13 Carbonic anhydrase XIII (322 Activities)

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CA4 Carbonic anhydrase IV (1713 Activities)

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Mmp9 Matrix metalloproteinase 9 (38 Activities)

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Luciferin 4-monooxygenase (66902 Activities)

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Ca15 Carbonic anhydrase 15 (173 Activities)

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ddn Putative uncharacterized protein (49 Activities)

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fba Putative fructose-1,6-bisphosphate aldolase (15559 Activities)

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ffp 4'-phosphopantetheinyl transferase ffp (24982 Activities)

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Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in water and ethanol, insoluble in ether.
• Sensitivity: Air Sensitive
• Refractive Index: 1.484
• Flash Point(°F): 201.2 °F - closed cup
• Flash Point(°C): 102 °C
• Boil Point(°C): 199-209°C
• Melt Point(°C): -35°C
• Molecular Weight: 103.170 g/mol
• XLogP3: -2.100
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 103.111 Da
• Monoisotopic Mass: 103.111 Da
• Topological Polar Surface Area: 64.099 Ų
• Heavy Atom Count: 7
• Formal Charge: 0
• Complexity: 26.100
• 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