Methyl 3-amino-5-iodo-2-thiophenecarboxylate - ≥98% , CAS No.942589-45-9

CAS: 942589-45-9 Cat. No.: M195977 Molecular Weight: 283.09 EC Number: 865-067-8

GRADE & PURITY ≥98%

Synonyms

DTXSID60670364 | UCHQIMLGNJWRBI-UHFFFAOYSA-N | Methyl3-amino-5-iodo-2-thiophene carboxylate | EN300-242188 | MFCD18157627 | Methyl 3-amino-5-iodo-2-thiophenecarboxylate | AMY896 | O11901 | Methyl3-amino-5-iodo-2-thiophenecarboxylate | A859491 | Z126914938

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

DTXSID60670364 | UCHQIMLGNJWRBI-UHFFFAOYSA-N | Methyl3-amino-5-iodo-2-thiophene carboxylate | EN300-242188 | MFCD18157627 | Methyl 3-amino-5-iodo-2-thiophenecarboxylate | AMY896 | O11901 | Methyl3-amino-5-iodo-2-thiophenecarboxylate | A859491 | Z126914938

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Canonical Smiles: COC(=O)C1=C(C=C(S1)I)N
• IUPAC Name: methyl 3-amino-5-iodothiophene-2-carboxylate
• InChIKey: UCHQIMLGNJWRBI-UHFFFAOYSA-N
• INCHI: 1S/C6H6INO2S/c1-10-6(9)5-3(8)2-4(7)11-5/h2H,8H2,1H3
• Isomeric SMILES: COC(=O)C1=C(C=C(S1)I)N
• Molecular Weight: 283.09
• Reaxy-Rn: 15517030
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=15517030&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: 2,3,5-trisubstituted thiophenes Aryl iodides Aminothiophenes Vinylogous amides Methyl esters Heteroaromatic compounds Amino acids and derivatives Monocarboxylic acids and derivatives Primary amines Organopnictogen compounds Organooxygen compounds Organoiodides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 2,3,5-trisubstituted thiophene - Thiophene carboxylic acid or derivatives - Aminothiophene - Aryl halide - Aryl iodide - Heteroaromatic compound - Vinylogous amide - Methyl ester - Amino acid or derivatives - Carboxylic acid ester - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Organonitrogen compound - Organoiodide - Organohalogen compound - Organic nitrogen compound - Hydrocarbon derivative - Amine - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organooxygen compound - Primary amine - 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

• Molecular Weight: 283.090 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 282.916 Da
• Monoisotopic Mass: 282.916 Da
• Topological Polar Surface Area: 80.600 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 167.000
• 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