Ethyl 3-(4-(ethylamino)-3-nitro-N-(pyridin-2-yl)benzamido)propanoate - ≥98% , CAS No.429659-01-8

CAS: 429659-01-8 Cat. No.: E303709 Molecular Weight: 386.41 EC Number: 682-685-1

GRADE & PURITY ≥98%

Synonyms

C18H20N4O5 | A6968 | AS-72447 | ethyl3-(4-(methylamino)-3-nitro-N-(pyridin-2-yl)benzamido)propanoate | J-520801 | Dabigatran Impurity 14 | ?-Alanine, N-[4-(methylamino)-3-nitrobenzoyl]-N-2-pyridinyl-, ethyl ester; Ethyl 3-[[4-(methylamino)-3-nitrobenzoyl]

Storage

Room temperature,Desiccated

Shipped In

Normal

Specifications

Synonyms

C18H20N4O5 | A6968 | AS-72447 | ethyl3-(4-(methylamino)-3-nitro-N-(pyridin-2-yl)benzamido)propanoate | J-520801 | Dabigatran Impurity 14 | ?-Alanine, N-[4-(methylamino)-3-nitrobenzoyl]-N-2-pyridinyl-, ethyl ester; Ethyl 3-[[4-(methylamino)-3-nitrobenzoyl]

Specifications & Purity

≥98%

Storage

Room temperature, Desiccated

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CCOC(=O)CCN(C1=CC=CC=N1)C(=O)C2=CC(=C(C=C2)NC)[N+](=O)[O-]
• IUPAC Name: ethyl 3-[[4-(methylamino)-3-nitrobenzoyl]-pyridin-2-ylamino]propanoate
• InChIKey: FYSFQBXGCDIVMA-UHFFFAOYSA-N
• INCHI: 1S/C18H20N4O5/c1-3-27-17(23)9-11-21(16-6-4-5-10-20-16)18(24)13-7-8-14(19-2)15(12-13)22(25)26/h4-8,10,12,19H,3,9,11H2,1-2H3
• Isomeric SMILES: CCOC(=O)CCN(C1=CC=CC=N1)C(=O)C2=CC(=C(C=C2)NC)[N+](=O)[O-]
• Molecular Weight: 386.41
• Reaxy-Rn: 9150311
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=9150311&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Aminobenzoic acids and derivatives
• Alternative Parents: Benzamides Nitrobenzenes Benzoyl derivatives Nitroaromatic compounds Phenylalkylamines Aniline and substituted anilines Secondary alkylarylamines Pyridines and derivatives Imidolactams Tertiary carboxylic acid amides Heteroaromatic compounds Amino acids and derivatives Carboxylic acid esters Propargyl-type 1,3-dipolar organic compounds Monocarboxylic acids and derivatives Azacyclic compounds Organic oxoazanium compounds Carbonyl compounds Hydrocarbon derivatives Organic oxides Organic zwitterions Organopnictogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aminobenzoic acid or derivatives - Benzamide - Nitrobenzene - Nitroaromatic compound - Benzoyl - Phenylalkylamine - Aniline or substituted anilines - Secondary aliphatic/aromatic amine - Pyridine - Imidolactam - Heteroaromatic compound - Tertiary carboxylic acid amide - Amino acid or derivatives - Carboxamide group - Carboxylic acid ester - C-nitro compound - Organic nitro compound - Organoheterocyclic compound - Secondary amine - Azacycle - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Organic oxygen compound - Organic nitrogen compound - Organic oxide - Amine - Carbonyl group - Organopnictogen compound - Organic zwitterion - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as aminobenzoic acids and derivatives. These are benzoic acids (or derivative thereof) containing an amine group attached to the benzene moiety.
• 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

• Flash Point(°C): 306.592°C
• Boil Point(°C): 583.339°C
• Molecular Weight: 372.400 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 8
• Exact Mass: 372.143 Da
• Monoisotopic Mass: 372.143 Da
• Topological Polar Surface Area: 117.000 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 524.000
• 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