5-(Aminomethyl)thiophene-2-carboxylic acid - ≥95% , CAS No.120889-75-0

CAS: 120889-75-0 Cat. No.: A1360198 Molecular Weight: 157.19 PubChem CID: 16495107

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=C(SC(=C1)C(=O)O)CN
• IUPAC Name: 5-(aminomethyl)thiophene-2-carboxylic acid
• InChIKey: VHWSFLJKPUEMJW-UHFFFAOYSA-N
• INCHI: 1S/C6H7NO2S/c7-3-4-1-2-5(10-4)6(8)9/h1-2H,3,7H2,(H,8,9)
• Isomeric SMILES: C1=C(SC(=C1)C(=O)O)CN
• PubChem CID: 16495107
• Molecular Weight: 157.19

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
• Alternative Parents: Aralkylamines 2,5-disubstituted thiophenes Quaternary ammonium salts Heteroaromatic compounds Carboxylic acid salts Amino acids Carboxylic acids Organooxygen compounds Organic zwitterions Organic salts Organic oxides Monoalkylamines Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Thiophene carboxylic acid - 2,5-disubstituted thiophene - Aralkylamine - Quaternary ammonium salt - Heteroaromatic compound - Amino acid or derivatives - Amino acid - Carboxylic acid salt - Carboxylic acid derivative - Carboxylic acid - Organic oxide - Organic nitrogen compound - Amine - Primary amine - Organooxygen compound - Organonitrogen compound - Primary aliphatic amine - Organic oxygen compound - Organic zwitterion - Organic salt - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as thiophene carboxylic acids. These are compounds containing a thiophene ring which bears a carboxylic acid group.
• 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: 157.190 g/mol
• XLogP3: -1.900
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 157.02 Da
• Monoisotopic Mass: 157.02 Da
• Topological Polar Surface Area: 91.600 Ų
• Heavy Atom Count: 10
• 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: 1