7-Amino-3-chloro-8-oxo-5-thia-1-aza-bicyclo-[4.2.0]oct-2-ene-2-carboxylic acid - ≥96% , CAS No.53994-69-7

CAS: 53994-69-7 Cat. No.: A338082 Peso molecular: 234.66 Número EC: 258-907-4

GRADE & PURITY ≥96%

Synonyms

4-04-00-00648 (Beilstein Handbook Reference) | 5-THIA-1-AZABICYCLO(4.2.0)OCT-2-ENE-2-CARBOXYLIC ACID, 7-AMINO-3-CHLORO-8-OXO-, (6R-TRANS)- | (6R,7R)-7-amino-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid | 5-Thia-1-azabicyclo[4.2.0]o

Storage

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

Shipped In

Wet ice

Specifications

Sinónimos

4-04-00-00648 (Beilstein Handbook Reference) | 5-THIA-1-AZABICYCLO(4.2.0)OCT-2-ENE-2-CARBOXYLIC ACID, 7-AMINO-3-CHLORO-8-OXO-, (6R-TRANS)- | (6R, 7R)-7-amino-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid | 5-Thia-1-azabicyclo[4.2.0]o

Especificaciones y pureza

≥96%

Condiciones de almacenamiento de almacenamiento

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

Enviado en

Wet ice

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Pureza

≥96%

Nombres e identificadores

• Sonrisas canónicas: C1C(=C(N2C(S1)C(C2=O)N)C(=O)O)Cl
• IUPAC Name: (6R,7R)-7-amino-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• InChIKey: OQSAFIZCBAZPMY-AWFVSMACSA-N
• INCHI: 1S/C7H7ClN2O3S/c8-2-1-14-6-3(9)5(11)10(6)4(2)7(12)13/h3,6H,1,9H2,(H,12,13)/t3-,6-/m1/s1
• Isómeros SMILES: C1C(=C(N2[C@H](S1)[C@@H](C2=O)N)C(=O)O)Cl
• Peso molecular: 234.66
• Reaxy-Rn: 1079314
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1079314&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Clase Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Alpha amino acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Clase: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives
• Direct Parent: Alpha amino acids and derivatives
• Alternative Parents: Cephems 1,3-thiazines Vinylogous halides Tertiary carboxylic acid amides Quaternary ammonium salts Tertiary amines Amino acids Azetidines Carboxylic acid salts Vinyl chlorides Thiohemiaminal derivatives Azacyclic compounds Monocarboxylic acids and derivatives Carboxylic acids Dialkylthioethers Chloroalkenes Hydrocarbon derivatives Monoalkylamines Carbonyl compounds Organic oxides Organic salts Organic zwitterions Organochlorides
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Alpha-amino acid or derivatives - Cephem - Meta-thiazine - Beta-lactam - Quaternary ammonium salt - Tertiary carboxylic acid amide - Vinylogous halide - Azetidine - Carboxamide group - Carboxylic acid salt - Amino acid - Lactam - Tertiary amine - Vinyl halide - Vinyl chloride - Hemithioaminal - Thioether - Azacycle - Haloalkene - Organoheterocyclic compound - Chloroalkene - Dialkylthioether - Carboxylic acid - Monocarboxylic acid or derivatives - Organic oxide - Organohalogen compound - Primary aliphatic amine - Organic nitrogen compound - Amine - Organochloride - Organic oxygen compound - Carbonyl group - Organic zwitterion - Organonitrogen compound - Organic salt - Organooxygen compound - Hydrocarbon derivative - Aliphatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative 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

Propiedades químicas y físicas

• Sensibilidad: Light sensitive
• Punto de ebullición (°C): 498.9°C at 760 mmHg
• Peso molecular: 234.660 g/mol
• XLogP3: -2.800
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 233.987 Da
• Monoisotopic Mass: 233.987 Da
• Topological Polar Surface Area: 109.000 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 357.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• 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