Ethyl 2-amino-4-(4-fluorophenyl)thiophene-3-carboxylate - ≥96% , CAS No.35978-33-7

CAS: 35978-33-7 Cat. No.: E133819 Peso molecular: 265.30 Número EC: 672-785-3

GRADE & PURITY ≥96%

Synonyms

MFCD00239291 | SB67023 | J-520688 | AKOS000115405 | ethyl 2-amino-4-(4-fluorophenyl)thiophene-3-carboxylate | BDBM139486 | F0307-0495 | AS-8882 | NSC750236 | SCHEMBL689204 | SCHEMBL8816124 | STK424890 | Ethyl 2-amino-4-(4-fluorophenyl)-3-thiophenecarboxyl

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Sinónimos

MFCD00239291 | SB67023 | J-520688 | AKOS000115405 | ethyl 2-amino-4-(4-fluorophenyl)thiophene-3-carboxylate | BDBM139486 | F0307-0495 | AS-8882 | NSC750236 | SCHEMBL689204 | SCHEMBL8816124 | STK424890 | Ethyl 2-amino-4-(4-fluorophenyl)-3-thiophenecarboxyl

Especificaciones y pureza

≥96%

Condiciones de almacenamiento de almacenamiento

Store at 2-8°C

Enviado en

Wet ice

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Pureza

≥96%

Nombres e identificadores

• Sonrisas canónicas: CCOC(=O)C1=C(SC=C1C2=CC=C(C=C2)F)N
• IUPAC Name: ethyl 2-amino-4-(4-fluorophenyl)thiophene-3-carboxylate
• InChIKey: CJMZLCRLBNZJQR-UHFFFAOYSA-N
• INCHI: 1S/C13H12FNO2S/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
• Isómeros SMILES: CCOC(=O)C1=C(SC=C1C2=CC=C(C=C2)F)N
• Peso molecular: 265.30
• Reaxy-Rn: 5408364
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=5408364&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Thiophenes
• Subclass: Thiophene carboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Thiophene carboxylic acids and derivatives
• Alternative Parents: Fluorobenzenes Aryl fluorides 2-aminothiophenes Vinylogous amides Heteroaromatic compounds Carboxylic acid esters Amino acids and derivatives Monocarboxylic acids and derivatives Primary amines Organopnictogen compounds Organooxygen compounds Organofluorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Thiophene carboxylic acid or derivatives - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - 2-aminothiophene - Benzenoid - Heteroaromatic compound - Vinylogous amide - Amino acid or derivatives - Carboxylic acid ester - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Organohalogen compound - Organic nitrogen compound - Organooxygen compound - Primary amine - Hydrocarbon derivative - Amine - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organofluoride - Organonitrogen compound - Aromatic heteromonocyclic compound
• Descripción: 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

Mecanismos de acción

Propiedades químicas y físicas

• Peso molecular: 265.310 g/mol
• XLogP3: 3.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 265.057 Da
• Monoisotopic Mass: 265.057 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