L-(+)-Pantolactone - ≥98% , CAS No.5405-40-3

CAS: 5405-40-3 Cat. No.: S138963 Peso molecular: 130.14 Beilstein Registry Number: 4659425 Número EC: 626-470-2

GRADE & PURITY ≥98%

Synonyms

(S)-2-Hydroxy-3,3-dimethyl-4-butanolide | (S)-3-hydroxy-4,4-dimethydihydrofuran-2-(3H)-one | BCP10328 | L-Pantolactone | L-(+)-Pantolactone | MFCD00216625 | A829931 | (3S)-3-hydroxy-4,4-dimethyloxolan-2-one | DTXSID801316664 | Pantolactone, (S)- | 3-(S)-H

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Descripción general

Employed in the resolution of ketoprofen, a non-steroidal, anti-inflammatory drug.1

Specifications

Sinónimos

(S)-2-Hydroxy-3, 3-dimethyl-4-butanolide | (S)-3-hydroxy-4, 4-dimethydihydrofuran-2-(3H)-one | BCP10328 | L-Pantolactone | L-(+)-Pantolactone | MFCD00216625 | A829931 | (3S)-3-hydroxy-4, 4-dimethyloxolan-2-one | DTXSID801316664 | Pantolactone, (S)- | 3-(S)-H

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Store at 2-8°C, 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

≥98%

Nombres e identificadores

• Pubchem Sid: 488191324
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488191324
• Sonrisas canónicas: CC1(COC(=O)C1O)C
• IUPAC Name: (3S)-3-hydroxy-4,4-dimethyloxolan-2-one
• InChIKey: SERHXTVXHNVDKA-SCSAIBSYSA-N
• INCHI: 1S/C6H10O3/c1-6(2)3-9-5(8)4(6)7/h4,7H,3H2,1-2H3/t4-/m1/s1
• Isómeros SMILES: CC1(COC(=O)[C@H]1O)C
• WGK Alemania: 3
• Peso molecular: 130.14
• Beilstein: 4659425
• Reaxy-Rn: 80958
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=80958&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Lactones
      • Subclass Gamma butyrolactones

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Lactones
• Subclass: Gamma butyrolactones
• Intermediate Tree Nodes: Not available
• Direct Parent: Gamma butyrolactones
• Alternative Parents: Tetrahydrofurans Secondary alcohols Carboxylic acid esters Oxacyclic compounds Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Gamma butyrolactone - Tetrahydrofuran - Secondary alcohol - Carboxylic acid ester - Oxacycle - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Alcohol - Aliphatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as gamma butyrolactones. These are compounds containing a gamma butyrolactone moiety, which consists of an aliphatic five-member ring with four carbon atoms, one oxygen atom, and bears a ketone group on the carbon adjacent to the oxygen 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

Propiedades químicas y físicas

• Solubilidad: Soluble in water, hardly soluble in alcohol.
• Sensibilidad: Light & Heat & Moisture Sensitive
• Rotación específica [α]: [α]22/D +50.0°, c = 0.5 in H2O
• Punto de ebullición (°C): 120-122 °C/15 mmHg (lit.)
• Punto de fusión (°C): 89-94 °C
• Peso molecular: 130.139 g/mol
• XLogP3: 0.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 130.063 Da
• Monoisotopic Mass: 130.063 Da
• Topological Polar Surface Area: 46.500 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 139.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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. Xiao-Jian Zhang, Min Cao, Yi-Fei Luo, Meng-Yu Huang, Fang-Ying Zhu, Zhi-Qiang Liu, Yu-Guo Zheng.  (2023)  Efficient synthesis of D-pantolactone in monophase and organic-aqueous biphase reaction biosystem using a novel conjugated polyketide reductase based on integrated substrate pocket alteration.  BIOCHEMICAL ENGINEERING JOURNAL,      [PMID:] [10.1016/j.bej.2023.109088]