N,N′-Bis(2-aminoethyl)-1,3-propanediamine - ≥97% , CAS No.4741-99-5

CAS: 4741-99-5 Cat. No.: B124209 Molecular Weight: 160.26 Beilstein Registry Number: 1742732 EC Number: 225-254-1

GRADE & PURITY ≥97%

Synonyms

C.I. 59300 | MFCD00058956 | N,N'-Bis(2-aminoethyl)propane-1,3-diamine | 1,8,11-Tetraazaundecane | Diethylenetriamine, 4-(3-aminopropyl)- | SCHEMBL345134 | DS-5421 | D81996 | UNII-3J941O9333 | 1,3-bis(2-aminoethylamino)propane | 3,7-Diaza-1,9-nonanediamine

Storage

Argon charged,Room temperature

Shipped In

Normal

Overview

This material is a high affinity Cu(II) chelator.It inhibits mitochondrial cytochrome c oxidase by causing cellular Cu deficiency in a human promyelocytic leukemia cell line (HL-60).
This material was used to study the regulation of gene that encodes the periplasmic superoxide dismutase of Escherichia coli in response to copper.

Specifications

Synonyms

C.I. 59300 | MFCD00058956 | N, N'-Bis(2-aminoethyl)propane-1, 3-diamine | 1, 8, 11-Tetraazaundecane | Diethylenetriamine, 4-(3-aminopropyl)- | SCHEMBL345134 | DS-5421 | D81996 | UNII-3J941O9333 | 1, 3-bis(2-aminoethylamino)propane | 3, 7-Diaza-1, 9-nonanediamine

Specifications & Purity

≥97%

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C(CNCCN)CNCCN
• IUPAC Name: N,N'-bis(2-aminoethyl)propane-1,3-diamine
• InChIKey: UWMHHZFHBCYGCV-UHFFFAOYSA-N
• INCHI: 1S/C7H20N4/c8-2-6-10-4-1-5-11-7-3-9/h10-11H,1-9H2
• Isomeric SMILES: C(CNCCN)CNCCN
• WGK Germany: 3
• Molecular Weight: 160.26
• Beilstein: 1742732
• Reaxy-Rn: 1742732
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1742732&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: tetraamine - 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)

Discover Target: CA2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CA3 Tclin Carbonic anhydrase III (753 Activities)

Discover Target: CA3

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CA6 Tclin Carbonic anhydrase VI (993 Activities)

Discover Target: CA6

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CA1 Tclin Carbonic anhydrase I (13240 Activities)

Discover Target: CA1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CA5B Tclin Carbonic anhydrase VB (957 Activities)

Discover Target: CA5B

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CA5A Tclin Carbonic anhydrase VA (1168 Activities)

Discover Target: CA5A

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CA14 Tclin Carbonic anhydrase XIV (1305 Activities)

Discover Target: CA14

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CA12 Tclin Carbonic anhydrase XII (6231 Activities)

Discover Target: CA12

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CA9 Tclin Carbonic anhydrase IX (8255 Activities)

Discover Target: CA9

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Associated Targets(non-human)

Ca7 Carbonic anhydrase VII (3 Activities)

Discover Target: Ca7

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Ca13 Carbonic anhydrase XIII (322 Activities)

Discover Target: Ca13

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CA4 Carbonic anhydrase IV (1713 Activities)

Discover Target: CA4

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Sensitivity: Air Sensitive
• Refractive Index: 1.494
• Flash Point(°F): 230 °F
• Flash Point(°C): 100°C(212°F)
• Boil Point(°C): 287 °C
• Melt Point(°C): 287°C
• Molecular Weight: 160.260 g/mol
• XLogP3: -2.200
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 8
• Exact Mass: 160.169 Da
• Monoisotopic Mass: 160.169 Da
• Topological Polar Surface Area: 76.100 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 59.500
• 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