4-Isothiocyanatobenzoyl-DL-homoserine lactone - Reagent grade , CAS No.58394-58-4

CAS: 58394-58-4 Cat. No.: I479214 Molecular Weight: 262.28 EC Number: 674-146-4

GRADE & PURITY Reagent Grade

Synonyms

NSC 294785 | SCHEMBL5726185 | 4-Isothiocyanato-N-(2-oxotetrahydro-3-furanyl)benzamide # | 4-isothiocyanato-n-(2-oxotetrahydrofuran-3-yl)benzamide | 4-isothiocyanato-N-(2-oxooxolan-3-yl)benzamide | Benzamide, 4-isothiocyanato-N-(tetrahydro-2-oxo-3-furanyl)

Storage

Room temperature

Specifications

Synonyms

NSC 294785 | SCHEMBL5726185 | 4-Isothiocyanato-N-(2-oxotetrahydro-3-furanyl)benzamide # | 4-isothiocyanato-n-(2-oxotetrahydrofuran-3-yl)benzamide | 4-isothiocyanato-N-(2-oxooxolan-3-yl)benzamide | Benzamide, 4-isothiocyanato-N-(tetrahydro-2-oxo-3-furanyl)

Specifications & Purity

Reagent grade

Storage

Room temperature

Grade

Reagent Grade

Names and Identifiers

• Canonical Smiles: C1COC(=O)C1NC(=O)C2=CC=C(C=C2)N=C=S
• IUPAC Name: 4-isothiocyanato-N-(2-oxooxolan-3-yl)benzamide
• InChIKey: WWUPAVIAPDIGCZ-UHFFFAOYSA-N
• INCHI: 1S/C12H10N2O3S/c15-11(14-10-5-6-17-12(10)16)8-1-3-9(4-2-8)13-7-18/h1-4,10H,5-6H2,(H,14,15)
• Isomeric SMILES: C1COC(=O)C1NC(=O)C2=CC=C(C=C2)N=C=S
• Molecular Weight: 262.28
• Reaxy-Rn: 32791169
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=32791169&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Alpha amino acids and derivatives
            • Level7 N-acyl-alpha amino acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives - Alpha amino acids and derivatives
• Direct Parent: N-acyl-alpha amino acids and derivatives
• Alternative Parents: Alpha amino acid esters Benzamides Benzoyl derivatives Gamma butyrolactones Tetrahydrofurans Secondary carboxylic acid amides Carboxylic acid esters Isothiocyanates Propargyl-type 1,3-dipolar organic compounds Oxacyclic compounds Monocarboxylic acids and derivatives Organonitrogen compounds Carbonyl compounds Organic oxides Hydrocarbon derivatives Organopnictogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Alpha-amino acid ester - N-acyl-alpha amino acid or derivatives - Benzamide - Benzoic acid or derivatives - Benzoyl - Monocyclic benzene moiety - Gamma butyrolactone - Benzenoid - Tetrahydrofuran - Carboxamide group - Carboxylic acid ester - Isothiocyanate - Secondary carboxylic acid amide - Lactone - Oxacycle - Organoheterocyclic compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Monocarboxylic acid or derivatives - Organic oxygen compound - Organic nitrogen compound - Carbonyl group - Hydrocarbon derivative - Organopnictogen compound - Organosulfur compound - Organic oxide - Organooxygen compound - Organonitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as n-acyl-alpha amino acids and derivatives. These are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen atom.
• 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

• Melt Point(°C): 173-175°
• Molecular Weight: 262.290 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 262.041 Da
• Monoisotopic Mass: 262.041 Da
• Topological Polar Surface Area: 99.900 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 385.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1