GRADE & PURITY ≥97%

Synonyms

(-)-Ambroxide, analytical standard | FT-0601516 | tert-butyl 3-oxopyrrolidine-1-carboxylate | 3-oxo-1-pyrrolidinecarboxylic acid, 1,1-dimethylethyl ester | 1-(t-butoxycarbonyl)-3-pyrrolidone | N-BOC-pyrrolidin-3-one | 1-(tert-butoxycarbonyl)-3-pyrrolidino

Storage

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

Shipped In

Wet ice

Specifications

Sinónimos

(-)-Ambroxide, analytical standard | FT-0601516 | tert-butyl 3-oxopyrrolidine-1-carboxylate | 3-oxo-1-pyrrolidinecarboxylic acid, 1, 1-dimethylethyl ester | 1-(t-butoxycarbonyl)-3-pyrrolidone | N-BOC-pyrrolidin-3-one | 1-(tert-butoxycarbonyl)-3-pyrrolidino

Especificaciones y pureza

≥97%

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

≥97%

Nombres e identificadores

• Pubchem Sid: 504758928
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504758928
• Sonrisas canónicas: CC(C)(C)OC(=O)N1CCC(=O)C1
• IUPAC Name: tert-butyl 3-oxopyrrolidine-1-carboxylate
• InChIKey: JSOMVCDXPUXKIC-UHFFFAOYSA-N
• INCHI: 1S/C9H15NO3/c1-9(2,3)13-8(12)10-5-4-7(11)6-10/h4-6H2,1-3H3
• Isómeros SMILES: CC(C)(C)OC(=O)N1CCC(=O)C1
• WGK Alemania: 3
• Peso molecular: 185.22
• Reaxy-Rn: 6198793
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=6198793&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Pyrrolidines
      • Subclass Pyrrolidones

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Pyrrolidines
• Subclass: Pyrrolidones
• Intermediate Tree Nodes: Not available
• Direct Parent: Oxoprolines
• Alternative Parents: Pyrrolidine carboxylic acids Pyrrolidine-3-ones Carbamate esters Organic carbonic acids and derivatives Cyclic ketones Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Oxoproline - Pyrrolidine carboxylic acid - Pyrrolidine carboxylic acid or derivatives - 3-pyrrolidone - Carbamic acid ester - Ketone - Carbonic acid derivative - Cyclic ketone - Azacycle - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Aliphatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as oxoprolines. These are compounds containing an oxoproline moiety, which consists of a pyrrolidine ring bearing a carboxylic acid group at the ring position 2, and a ketone 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

Propiedades químicas y físicas

• Solubilidad: Soluble in Methanol
• Sensibilidad: Air Sensitive,Heat Sensitive
• Punto de inflamación (°F): >230 °F
• Punto de inflamación (°C): >110 °C
• Punto de fusión (°C): 34-38°C
• Peso molecular: 185.220 g/mol
• XLogP3: 0.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 185.105 Da
• Monoisotopic Mass: 185.105 Da
• Topological Polar Surface Area: 46.600 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 230.000
• 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

Referencias

1. Gao-Wei Zheng, Yuan-Yang Liu, Qi Chen, Lei Huang, Hui-Lei Yu, Wen-Yong Lou, Chun-Xiu Li, Yun-Peng Bai, Ai-Tao Li, Jian-He Xu.  (2017)  Preparation of Structurally Diverse Chiral Alcohols by Engineering Ketoreductase CgKR1.  ACS Catalysis,      [PMID:] [10.1021/acscatal.7b01933]