Ethyl 2-Amino-4,5,6,7-tetrahydrobenzo[b]thiophene -3-carboxylate - ≥97% , CAS No.4506-71-2

CAS: 4506-71-2 Cat. No.: E156167 Peso molecular: 225.31 Número EC: 224-823-1

GRADE & PURITY ≥97%

Synonyms

Benzoic acid,3,4-dichloro-, methyl ester | SMR000068930 | 2-Amino-3-ethoxycarbonyl-4,5-tetramethylenethiophene | HMS551F13 | J-640136 | {Benzo[b]thiophene-3-carboxylic} acid, 2-amino-4,5,6,7-tetrahydro-, ethyl ester | 3-trimethylsilyl-1-propanol | Oprea1_

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

Benzoic acid, 3, 4-dichloro-, methyl ester | SMR000068930 | 2-Amino-3-ethoxycarbonyl-4, 5-tetramethylenethiophene | HMS551F13 | J-640136 | {Benzo[b]thiophene-3-carboxylic} acid, 2-amino-4, 5, 6, 7-tetrahydro-, ethyl ester | 3-trimethylsilyl-1-propanol | Oprea1_

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥97%

Nombres e identificadores

• Pubchem Sid: 488185550
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488185550
• Sonrisas canónicas: CCOC(=O)C1=C(SC2=C1CCCC2)N
• IUPAC Name: ethyl 2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• InChIKey: CDYVTVLXEWMCHU-UHFFFAOYSA-N
• INCHI: 1S/C11H15NO2S/c1-2-14-11(13)9-7-5-3-4-6-8(7)15-10(9)12/h2-6,12H2,1H3
• Isómeros SMILES: CCOC(=O)C1=C(SC2=C1CCCC2)N
• WGK Alemania: 3
• Peso molecular: 225.31
• Reaxy-Rn: 1284763
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1284763&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Thiophenes
      • Subclass Aminothiophenes
        • Level5 2-aminothiophenes
          • Level6 3,4,5-trisubstituted-2-aminothiophenes

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Thiophenes
• Subclass: Aminothiophenes
• Intermediate Tree Nodes: 2-aminothiophenes
• Direct Parent: 3,4,5-trisubstituted-2-aminothiophenes
• Alternative Parents: Thiophene carboxylic acids and derivatives Vinylogous amides Heteroaromatic compounds Carboxylic acid esters Amino acids and derivatives Monocarboxylic acids and derivatives Primary amines Organopnictogen compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 3,4,5-trisubstituted-2-aminothiophene - Thiophene carboxylic acid or derivatives - Vinylogous amide - Heteroaromatic compound - Amino acid or derivatives - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Primary amine - Organooxygen compound - Organonitrogen compound - Amine - Organic oxide - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as 3,4,5-trisubstituted-2-aminothiophenes. These are organic compounds containing a thiophene ring substituted at the 2-,3-,4-, and 5-position, with an amine group at the 2-position.
• 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

Objetivos asociados (humanos)

CNR1 Tclin Cannabinoid CB1 receptor (20913 Activities)

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ADORA1 Tclin Adenosine A1 receptor (17603 Activities)

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CNR2 Tchem Cannabinoid CB2 receptor (16942 Activities)

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PLK1 Tchem Serine/threonine-protein kinase PLK1 (28605 Activities)

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GAA Tclin Lysosomal alpha-glucosidase (35701 Activities)

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GRM6 Tchem Metabotropic glutamate receptor 6 (361 Activities)

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ALDH1A1 Tchem Aldehyde dehydrogenase 1A1 (77053 Activities)

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GRM5 Tchem Metabotropic glutamate receptor 5 (5733 Activities)

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ALOX15 Tchem Arachidonate 15-lipoxygenase (7108 Activities)

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HSD17B10 Tchem Endoplasmic reticulum-associated amyloid beta-peptide-binding protein (20669 Activities)

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GNAS Tbio Guanine nucleotide-binding protein G(s), subunit alpha (103405 Activities)

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KDM4A Tchem Lysine-specific demethylase 4A (52245 Activities)

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EHMT2 Tchem Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 (93046 Activities)

Discover Target: EHMT2

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KDM4E Tchem Lysine-specific demethylase 4D-like (40243 Activities)

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HPGD Tchem 15-hydroxyprostaglandin dehydrogenase [NAD+] (24926 Activities)

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ATAD5 Tbio ATPase family AAA domain-containing protein 5 (122566 Activities)

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BAZ2B Tchem Bromodomain adjacent to zinc finger domain protein 2B (56204 Activities)

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Objetivos asociados (no humanos)

Mapk1 MAP kinase ERK2 (650 Activities)

Discover Target: Mapk1

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Plasmodium falciparum (966862 Activities)

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Rattus norvegicus (775804 Activities)

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Mapt Microtubule-associated protein tau (6 Activities)

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ffp 4'-phosphopantetheinyl transferase ffp (24982 Activities)

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FTL Ferritin light chain (43324 Activities)

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Mecanismos de acción

Propiedades químicas y físicas

• Sensibilidad: Hygroscopic
• Punto de fusión (°C): 115 °C
• Peso molecular: 225.310 g/mol
• XLogP3: 3.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 225.082 Da
• Monoisotopic Mass: 225.082 Da
• Topological Polar Surface Area: 80.600 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 247.000
• 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