Methyl 2-amino-4-(4-bromophenyl)thiophene-3-carboxylate - ≥95% , CAS No.331838-92-7

CAS: 331838-92-7 Cat. No.: M1064095 Molecular Weight: 312.18 PubChem CID: 712403

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: COC(=O)C1=C(SC=C1C2=CC=C(C=C2)Br)N
• IUPAC Name: methyl 2-amino-4-(4-bromophenyl)thiophene-3-carboxylate
• InChIKey: FTCYGPXJXBDSIU-UHFFFAOYSA-N
• INCHI: 1S/C12H10BrNO2S/c1-16-12(15)10-9(6-17-11(10)14)7-2-4-8(13)5-3-7/h2-6H,14H2,1H3
• Isomeric SMILES: COC(=O)C1=C(SC=C1C2=CC=C(C=C2)Br)N
• PubChem CID: 712403
• Molecular Weight: 312.18

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: Bromobenzenes Aryl bromides 2-aminothiophenes Vinylogous amides Methyl esters Heteroaromatic compounds Amino acids and derivatives Monocarboxylic acids and derivatives Primary amines Organopnictogen compounds Organooxygen compounds Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Thiophene carboxylic acid or derivatives - Bromobenzene - Halobenzene - Aryl bromide - Aryl halide - Monocyclic benzene moiety - 2-aminothiophene - Benzenoid - Heteroaromatic compound - Methyl ester - Vinylogous amide - Carboxylic acid ester - Amino acid or derivatives - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Primary amine - Organooxygen compound - Organonitrogen compound - Organobromide - Organohalogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - 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: 312.180 g/mol
• XLogP3: 4.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 310.962 Da
• Monoisotopic Mass: 310.962 Da
• Topological Polar Surface Area: 80.600 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 282.000
• 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