Methyl 5-amino-4-nitrothiophene-2-carboxylate - ≥97% , CAS No.106850-17-3

CAS: 106850-17-3 Cat. No.: M179124 Peso molecular: 202.2

GRADE & PURITY ≥97%

Synonyms

AKOS015911462 | Methyl5-Amino-4-nitrothiophene-2-carboxylate | SY023983 | Methyl 5-amino-4-nitro-2-thiophenecarboxylate | Methyl 5-amino-4-nitrothiophene-2-carboxylate | SCHEMBL1697985 | 2-Thiophenecarboxylicacid,5-amino-4-nitro-,methylester(9CI) | MFCD11

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

AKOS015911462 | Methyl5-Amino-4-nitrothiophene-2-carboxylate | SY023983 | Methyl 5-amino-4-nitro-2-thiophenecarboxylate | Methyl 5-amino-4-nitrothiophene-2-carboxylate | SCHEMBL1697985 | 2-Thiophenecarboxylicacid, 5-amino-4-nitro-, methylester(9CI) | MFCD11

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥97%

Nombres e identificadores

• Sonrisas canónicas: COC(=O)C1=CC(=C(S1)N)[N+](=O)[O-]
• IUPAC Name: methyl 5-amino-4-nitrothiophene-2-carboxylate
• InChIKey: QNZKSILGWVCZJH-UHFFFAOYSA-N
• INCHI: 1S/C6H6N2O4S/c1-12-6(9)4-2-3(8(10)11)5(7)13-4/h2H,7H2,1H3
• Isómeros SMILES: COC(=O)C1=CC(=C(S1)N)[N+](=O)[O-]
• Peso molecular: 202.2
• Reaxy-Rn: 13320554
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=13320554&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Thiophenes
      • Subclass Nitrothiophenes

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Thiophenes
• Subclass: Nitrothiophenes
• Intermediate Tree Nodes: Not available
• Direct Parent: 3-nitrothiophenes
• Alternative Parents: Thiophene carboxylic acids and derivatives Nitroaromatic compounds 2,3,5-trisubstituted thiophenes 2-aminothiophenes Methyl esters Heteroaromatic compounds 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: 3-nitrothiophene - Nitroaromatic compound - Thiophene carboxylic acid or derivatives - 2,3,5-trisubstituted thiophene - 2-aminothiophene - Heteroaromatic compound - Methyl ester - Amino acid or derivatives - Carboxylic acid ester - C-nitro compound - Organic nitro compound - Carboxylic acid derivative - Organic oxoazanium - Organic 1,3-dipolar compound - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Hydrocarbon derivative - Primary amine - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Organic oxide - Organic salt - Amine - Organic oxygen compound - Organic cation - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as 3-nitrothiophenes. These are aromatic heterocyclic compound containing a nitro group attached to a thiophene ring a the 3-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

Propiedades químicas y físicas

• Peso molecular: 202.190 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 2
• Exact Mass: 202.005 Da
• Monoisotopic Mass: 202.005 Da
• Topological Polar Surface Area: 126.000 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 229.000
• 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