Methyl 3-amino-4-methylthiophene-2-carboxylate - ≥98% , CAS No.85006-31-1

CAS: 85006-31-1 Cat. No.: M104081 Molecular Weight: 171.22 Beilstein Registry Number: 18(5)12,187 EC Number: 285-060-8

GRADE & PURITY ≥98%

Synonyms

AC-8360 | CCG-243249 | 2-Thiophenecarboxylic acid, 3-amino-4-methyl-, methyl ester | sodium 4-hydroxy-3-[(2-methoxyphenyl)diazenyl]naphthalene-1-sulfonate | Anthracene Chromate EBA | Methyl 3-amino-4-methylthiophene-2-carboxylate, 97% | methyl 4-methyl-3-

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

AC-8360 | CCG-243249 | 2-Thiophenecarboxylic acid, 3-amino-4-methyl-, methyl ester | sodium 4-hydroxy-3-[(2-methoxyphenyl)diazenyl]naphthalene-1-sulfonate | Anthracene Chromate EBA | Methyl 3-amino-4-methylthiophene-2-carboxylate, 97% | methyl 4-methyl-3-

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488187768
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488187768
• Canonical Smiles: CC1=CSC(=C1N)C(=O)OC
• IUPAC Name: methyl 3-amino-4-methylthiophene-2-carboxylate
• InChIKey: YICRPERKKBDRSP-UHFFFAOYSA-N
• INCHI: 1S/C7H9NO2S/c1-4-3-11-6(5(4)8)7(9)10-2/h3H,8H2,1-2H3
• Isomeric SMILES: CC1=CSC(=C1N)C(=O)OC
• WGK Germany: 2
• Molecular Weight: 171.22
• Beilstein: 18(5)12,187
• Reaxy-Rn: 973196
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=973196&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: Aminothiophenes Vinylogous amides Methyl esters Heteroaromatic compounds Amino acids and derivatives Monocarboxylic acids and derivatives Primary amines Organopnictogen compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Thiophene carboxylic acid or derivatives - Aminothiophene - Methyl ester - Heteroaromatic compound - Vinylogous amide - Amino acid or derivatives - Carboxylic acid ester - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Primary amine - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Organopnictogen compound - Amine - Organic oxygen compound - Organic oxide - 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

• Solubility: Soluble in Methanol
• Melt Point(°C): 85-88°C
• Molecular Weight: 171.220 g/mol
• XLogP3: 2.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 171.035 Da
• Monoisotopic Mass: 171.035 Da
• Topological Polar Surface Area: 80.600 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 163.000
• 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