Ethyl 2-amino-4-(4-bromophenyl)thiophene-3-carboxylate - ≥97% , CAS No.306934-99-6

CAS: 306934-99-6 Cat. No.: E169441 Molecular Weight: 326.21 EC Number: 636-559-8

GRADE & PURITY ≥97%

Synonyms

BB 0254608 | 3-Thiophenecarboxylic acid, 2-amino-4-(4-bromophenyl)-, ethyl ester | AMY6550 | MFCD00435056 | ethyl 2-amino-4-(4-bromo-phenyl)-thiophene-3-carboxylate | ethyl 2-amino-4-(4-bromophenyl)thiophene-3-carboxylate | J-520687 | A5612 | ethyl 2-amin

Storage

Store at 2-8°C,Protected from light,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

BB 0254608 | 3-Thiophenecarboxylic acid, 2-amino-4-(4-bromophenyl)-, ethyl ester | AMY6550 | MFCD00435056 | ethyl 2-amino-4-(4-bromo-phenyl)-thiophene-3-carboxylate | ethyl 2-amino-4-(4-bromophenyl)thiophene-3-carboxylate | J-520687 | A5612 | ethyl 2-amin

Specifications & Purity

≥97%

Storage

Store at 2-8°C, Protected from light, Argon charged

Shipped In

Wet ice

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

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 488191276
• Canonical Smiles: CCOC(=O)C1=C(SC=C1C2=CC=C(C=C2)Br)N
• IUPAC Name: ethyl 2-amino-4-(4-bromophenyl)thiophene-3-carboxylate
• InChIKey: SEWFWRCESBYGFS-UHFFFAOYSA-N
• INCHI: 1S/C13H12BrNO2S/c1-2-17-13(16)11-10(7-18-12(11)15)8-3-5-9(14)6-4-8/h3-7H,2,15H2,1H3
• Isomeric SMILES: CCOC(=O)C1=C(SC=C1C2=CC=C(C=C2)Br)N
• WGK Germany: 3
• Molecular Weight: 326.21
• Reaxy-Rn: 11102821
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=11102821&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Thiophenes
      • Subclass Thiophene carboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Thiophenes
• Subclass: Thiophene carboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Thiophene carboxylic acids and derivatives
• Alternative Parents: Bromobenzenes Aryl bromides 2-aminothiophenes Vinylogous amides Heteroaromatic compounds Carboxylic acid esters Amino acids and derivatives Monocarboxylic acids and derivatives Primary amines Organopnictogen compounds Organooxygen compounds Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Thiophene carboxylic acid or derivatives - Bromobenzene - Halobenzene - Aryl bromide - Aryl halide - Monocyclic benzene moiety - Benzenoid - 2-aminothiophene - Heteroaromatic compound - Vinylogous amide - Amino acid or derivatives - Carboxylic acid ester - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Organic oxide - Organohalogen compound - Organobromide - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Primary amine - Organopnictogen compound - Amine - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as thiophene carboxylic acids and derivatives. These are compounds containing a thiophene ring which bears a carboxylic acid group (or a salt/ester thereof).
• 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

• Sensitivity: light sensitive
• Melt Point(°C): 120-125°C
• Molecular Weight: 326.210 g/mol
• XLogP3: 4.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 324.977 Da
• Monoisotopic Mass: 324.977 Da
• Topological Polar Surface Area: 80.600 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 295.000
• 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