2-(2-Aminoethylamino)-5-nitropyridine - ≥96% , CAS No.29602-39-9

CAS: 29602-39-9 Cat. No.: A169353 Molecular Weight: 182.18 EC Number: 249-721-4

GRADE & PURITY ≥96%

Synonyms

N1-(5-Nitro-2-pyridinyl)-1,2-ethanediamine | N'-(5-nitropyridin-2-yl)ethane-1,2-diamine | n-(5-nitropyridin-2-yl)ethane-1,2-diamine | 5-Nitro-2-pyridylaminoethyl-2-amine | 2-(2-Aminoethylamino)-5-nitropyridine | N-(5-Nitro-2-pyridyl)-1,2-ethanediamine | A

Storage

Room temperature

Shipped In

Normal

Overview

Application

2-(2-Aminoethylamino)-5-nitropyridine is used in matrix preparation for the quantification of phospholipids (PLs) by MALDI-TOFMS.

2-(2-Aminoethylamino)-5-nitropyridine is used to prepare guanidine.

Specifications

Synonyms

N1-(5-Nitro-2-pyridinyl)-1, 2-ethanediamine | N'-(5-nitropyridin-2-yl)ethane-1, 2-diamine | n-(5-nitropyridin-2-yl)ethane-1, 2-diamine | 5-Nitro-2-pyridylaminoethyl-2-amine | 2-(2-Aminoethylamino)-5-nitropyridine | N-(5-Nitro-2-pyridyl)-1, 2-ethanediamine | A

Specifications & Purity

≥96%

Storage

Room temperature

Shipped In

Normal

Purity

≥96%

Names and Identifiers

• Pubchem Sid: 488187675
• Canonical Smiles: C1=CC(=NC=C1[N+](=O)[O-])NCCN
• IUPAC Name: N'-(5-nitropyridin-2-yl)ethane-1,2-diamine
• InChIKey: ODHSPTHLPCXPTL-UHFFFAOYSA-N
• INCHI: 1S/C7H10N4O2/c8-3-4-9-7-2-1-6(5-10-7)11(12)13/h1-2,5H,3-4,8H2,(H,9,10)
• Isomeric SMILES: C1=CC(=NC=C1[N+](=O)[O-])NCCN
• WGK Germany: 3
• Molecular Weight: 182.18
• Reaxy-Rn: 150857
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=150857&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic 1,3-dipolar compounds
    • Class Allyl-type 1,3-dipolar organic compounds
      • Subclass Organic nitro compounds
        • Level5 C-nitro compounds
          • Level6 Nitroaromatic compounds

• Kingdom: Organic compounds
• Superclass: Organic 1,3-dipolar compounds
• Class: Allyl-type 1,3-dipolar organic compounds
• Subclass: Organic nitro compounds
• Intermediate Tree Nodes: C-nitro compounds
• Direct Parent: Nitroaromatic compounds
• Alternative Parents: Secondary alkylarylamines Aminopyridines and derivatives Imidolactams Heteroaromatic compounds Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Azacyclic compounds Organopnictogen compounds Organic oxides Monoalkylamines Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Nitroaromatic compound - Aminopyridine - Secondary aliphatic/aromatic amine - Pyridine - Imidolactam - Heteroaromatic compound - Organic oxoazanium - Secondary amine - Azacycle - Organoheterocyclic compound - Propargyl-type 1,3-dipolar organic compound - Amine - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Primary amine - Organonitrogen compound - Organic oxygen compound - Primary aliphatic amine - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as nitroaromatic compounds. These are c-nitro compounds where the nitro group is C-substituted with an aromatic group.
• 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

• Melt Point(°C): 126-128 °C (lit.)
• Molecular Weight: 182.180 g/mol
• XLogP3: 0.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 182.08 Da
• Monoisotopic Mass: 182.08 Da
• Topological Polar Surface Area: 96.800 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 170.000
• 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