N-(2,4-Dinitrophenyl)-6-aminohexanoic Acid - ≥95% , CAS No.10466-72-5

CAS: 10466-72-5 Cat. No.: N159295 Molecular Weight: 297.27

GRADE & PURITY ≥95%

Synonyms

DINITROPHENYL-.EPSILON.-AMINOCAPROIC ACID | 6-(2,4-dinitrophenyl) amino hexanoic acid | 6-N-(2,4-Dinitrophenyl)aminohexanoic acid | N-(2,4-dinitrophenyl)aminohexanoic acid | N-(2,4-DINITROPHENYL)-6-AMINOHEXANOICACID | MS-20991 | UNII-C9DMK9DA99 | tetraflu

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

DINITROPHENYL-.EPSILON.-AMINOCAPROIC ACID | 6-(2, 4-dinitrophenyl) amino hexanoic acid | 6-N-(2, 4-Dinitrophenyl)aminohexanoic acid | N-(2, 4-dinitrophenyl)aminohexanoic acid | N-(2, 4-DINITROPHENYL)-6-AMINOHEXANOICACID | MS-20991 | UNII-C9DMK9DA99 | tetraflu

Specifications & Purity

≥95%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

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

Purity

≥95%

Names and Identifiers

• Pubchem Sid: 488187021
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488187021
• Canonical Smiles: C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])NCCCCCC(=O)O
• IUPAC Name: 6-(2,4-dinitroanilino)hexanoic acid
• InChIKey: ZYUWUKIAUDIXCQ-UHFFFAOYSA-N
• INCHI: 1S/C12H15N3O6/c16-12(17)4-2-1-3-7-13-10-6-5-9(14(18)19)8-11(10)15(20)21/h5-6,8,13H,1-4,7H2,(H,16,17)
• Isomeric SMILES: C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])NCCCCCC(=O)O
• Molecular Weight: 297.27
• Reaxy-Rn: 2821079
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2821079&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Aniline and substituted anilines

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Aniline and substituted anilines
• Intermediate Tree Nodes: Not available
• Direct Parent: Dinitroanilines
• Alternative Parents: Nitrobenzenes Nitro fatty acids Phenylalkylamines Nitroaromatic compounds Medium-chain fatty acids Secondary alkylarylamines Amino fatty acids Amino acids Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Monocarboxylic acids and derivatives Carboxylic acids Hydrocarbon derivatives Carbonyl compounds Organic oxides Organopnictogen compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Dinitroaniline - Nitro fatty acid - Nitrobenzene - Nitroaromatic compound - Medium-chain fatty acid - Phenylalkylamine - Amino fatty acid - Secondary aliphatic/aromatic amine - Fatty acid - Fatty acyl - Amino acid or derivatives - C-nitro compound - Amino acid - Organic nitro compound - Allyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Secondary amine - Propargyl-type 1,3-dipolar organic compound - Carboxylic acid derivative - Carboxylic acid - Organic oxoazanium - Monocarboxylic acid or derivatives - Hydrocarbon derivative - Organic oxygen compound - Amine - Organopnictogen compound - Organonitrogen compound - Organooxygen compound - Carbonyl group - Organic oxide - Organic nitrogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as dinitroanilines. These are organic compounds containing an aniline moiety, which is substituted at 2 positions by a nitro group.
• External Descriptors: C-nitro compound

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

• Sensitivity: Heat Sensitive
• Melt Point(°C): 133 °C
• Molecular Weight: 297.260 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 7
• Exact Mass: 297.096 Da
• Monoisotopic Mass: 297.096 Da
• Topological Polar Surface Area: 141.000 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 378.000
• 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