Methyl 4-aminothiophene-3-carboxylate hydrochloride - ≥98% , CAS No.39978-14-8

CAS: 39978-14-8 Cat. No.: M588998 Molecular Weight: 193.65 EC Number: 640-892-4

GRADE & PURITY ≥98%

Synonyms

3-carbomethoxy-4-aminothiophene hydrochloride | methyl 4-aminothiophen-3-carboxylate hydrochloride | DTXSID10380587 | Methyl 4-aminothiophene-3-carboxylate Hydrochloride | Methyl 3-aminothiophene-4-carboxylate hydrochloride | A824834 | MFCD00068149 | meth

Storage

Store at 2-8°C,Protected from light,Argon charged

Shipped In

Wet ice

Overview

Product Application:

Methyl 3-aminothiophene-4-carboxylate hydrochloride is used in the preparation of ethyl (4-methoxycarbonyl)thiophene-3-carbamate by reacting with carbonochloridic acid ethyl ester.

Specifications

Synonyms

3-carbomethoxy-4-aminothiophene hydrochloride | methyl 4-aminothiophen-3-carboxylate hydrochloride | DTXSID10380587 | Methyl 4-aminothiophene-3-carboxylate Hydrochloride | Methyl 3-aminothiophene-4-carboxylate hydrochloride | A824834 | MFCD00068149 | meth

Specifications & Purity

≥98%

Storage

Store at 2-8°C, Protected from light, Argon charged

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%

Names and Identifiers

• Canonical Smiles: COC(=O)C1=CSC=C1N.Cl
• IUPAC Name: methyl 4-aminothiophene-3-carboxylate;hydrochloride
• InChIKey: JGIRDDQLZLXRKQ-UHFFFAOYSA-N
• INCHI: 1S/C6H7NO2S.ClH/c1-9-6(8)4-2-10-3-5(4)7;/h2-3H,7H2,1H3;1H
• Isomeric SMILES: COC(=O)C1=CSC=C1N.Cl
• Alternate CAS: 39978-14-8
• Molecular Weight: 193.65
• Reaxy-Rn: 3699616
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3699616&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 Hydrochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Thiophene carboxylic acid or derivatives - Aminothiophene - Methyl ester - Vinylogous amide - Heteroaromatic compound - Amino acid or derivatives - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Primary amine - Organooxygen compound - Organonitrogen compound - Amine - Organic nitrogen compound - Hydrochloride - 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

• Sensitivity: moisture sensitive
• Melt Point(°C): 199-200° dec.
• Molecular Weight: 193.650 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 192.996 Da
• Monoisotopic Mass: 192.996 Da
• Topological Polar Surface Area: 80.600 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 140.000
• 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: 2

XLogP3