Ethyl 2-amino-4-methyl-5-(4-nitrophenyl)thiophene-3-carboxylate - ≥98% , CAS No.174072-89-0

CAS: 174072-89-0 Cat. No.: E587664 Molecular Weight: 306.34 EC Number: 839-928-3

GRADE & PURITY ≥98%

Synonyms

2-AMINO-4-METHYL-5-(4-NITRO-PHENYL)-THIOPHENE-3-CARBOXYLIC ACID ETHYL ESTER | AB19854 | AMY27917 | ETHYL 2-AMINO-4-METHYL-5-(4-NITRO-PHENYL)-THIOPHENE-3-CARBOXYLATE | ethyl 2-amino-4-methyl-5-(4-nitrophenyl)thiophene-3-carboxylate | 3-Thiophenecarboxylic

Storage

Protected from light,Room temperature

Shipped In

Normal

Specifications

Synonyms

2-AMINO-4-METHYL-5-(4-NITRO-PHENYL)-THIOPHENE-3-CARBOXYLIC ACID ETHYL ESTER | AB19854 | AMY27917 | ETHYL 2-AMINO-4-METHYL-5-(4-NITRO-PHENYL)-THIOPHENE-3-CARBOXYLATE | ethyl 2-amino-4-methyl-5-(4-nitrophenyl)thiophene-3-carboxylate | 3-Thiophenecarboxylic

Specifications & Purity

≥98%

Storage

Protected from light, Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504767886
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504767886
• Canonical Smiles: CCOC(=O)C1=C(SC(=C1C)C2=CC=C(C=C2)[N+](=O)[O-])N
• IUPAC Name: ethyl 2-amino-4-methyl-5-(4-nitrophenyl)thiophene-3-carboxylate
• InChIKey: CXRJNUVDWUINBY-UHFFFAOYSA-N
• INCHI: 1S/C14H14N2O4S/c1-3-20-14(17)11-8(2)12(21-13(11)15)9-4-6-10(7-5-9)16(18)19/h4-7H,3,15H2,1-2H3
• Isomeric SMILES: CCOC(=O)C1=C(SC(=C1C)C2=CC=C(C=C2)[N+](=O)[O-])N
• Molecular Weight: 306.34
• Reaxy-Rn: 9275091
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=9275091&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Nitrobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitrobenzenes
• Alternative Parents: 3,4,5-trisubstituted-2-aminothiophenes Thiophene carboxylic acids and derivatives Nitroaromatic compounds Vinylogous amides Heteroaromatic compounds Carboxylic acid esters Amino acids and derivatives Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Primary amines Organooxygen compounds Organic salts Organic oxides Hydrocarbon derivatives Organic cations
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Nitrobenzene - 3,4,5-trisubstituted-2-aminothiophene - Nitroaromatic compound - Thiophene carboxylic acid or derivatives - 2-aminothiophene - Heteroaromatic compound - Vinylogous amide - Thiophene - Amino acid or derivatives - Carboxylic acid ester - C-nitro compound - Organic nitro compound - Carboxylic acid derivative - Organic oxoazanium - Organoheterocyclic compound - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Primary amine - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic salt - Amine - Organic oxygen compound - Organic oxide - Organic cation - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as nitrobenzenes. These are compounds containing a nitrobenzene moiety, which consists of a benzene ring with a carbon bearing a nitro 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

• Molecular Weight: 306.340 g/mol
• XLogP3: 3.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 306.067 Da
• Monoisotopic Mass: 306.067 Da
• Topological Polar Surface Area: 126.000 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 393.000
• 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