2-[(Acetylthio)methyl]-3-phenylpropionic Acid - ≥98%(T) , CAS No.91702-98-6

CAS: 91702-98-6 Cat. No.: A151283 Fórmula: C₁₂H₁₄O₃S Peso molecular: 238.3 Número CE: 677-137-3

GRADE & PURITY ≥98%(T)

Synonyms

DL-S-Acetyl-2-benzyl-3-mercaptopropionic acid | (RS)-2-Acetylsulfanylmethyl-3-phenyl-propionic acid | 2-Acetylsulfanylmethyl-3-phenylpropionic acid | STR09833 | 2(R,S)-acetylthiomethyl-3-phenylpropionic acid | 2-Acetylthiomethyl-3-phenylpropionic acid | 2

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

DL-S-Acetyl-2-benzyl-3-mercaptopropionic acid | (RS)-2-Acetylsulfanylmethyl-3-phenyl-propionic acid | 2-Acetylsulfanylmethyl-3-phenylpropionic acid | STR09833 | 2(R,S)-acetylthiomethyl-3-phenylpropionic acid | 2-Acetylthiomethyl-3-phenylpropionic acid | 2

Especificações e pureza

≥98%(T)

Condições de armazenamento de armazenamento

Room temperature

Enviado em

Normal

Pureza

≥98%(T)

Nomes e identificadores

Pubchem Sid

504765185

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504765185

Sorrisos canónicos

CC(=O)SCC(CC1=CC=CC=C1)C(=O)O

IUPAC Name

2-(acetylsulfanylmethyl)-3-phenylpropanoic acid

InChIKey

BCAAXVOKLXDSPD-UHFFFAOYSA-N

INCHI

1S/C12H14O3S/c1-9(13)16-8-11(12(14)15)7-10-5-3-2-4-6-10/h2-6,11H,7-8H2,1H3,(H,14,15)

SMILES isoméricas

CC(=O)SCC(CC1=CC=CC=C1)C(=O)O

CAS alternativo

91702-98-6

Peso molecular

238.3

Reaxy-Rn

4906822

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=4906822&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Classe Phenylpropanoic acids

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Classe: Phenylpropanoic acids
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpropanoic acids
• Alternative Parents: Benzene and substituted derivatives Thioesters Carbothioic S-esters Sulfenyl compounds Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: 3-phenylpropanoic-acid - Monocyclic benzene moiety - Benzenoid - Carbothioic s-ester - Thiocarboxylic acid ester - Sulfenyl compound - Thiocarboxylic acid or derivatives - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organosulfur compound - Organooxygen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Aromatic homomonocyclic compound
• Descrição: This compound belongs to the class of organic compounds known as phenylpropanoic acids. These are compounds with a structure containing a benzene ring conjugated to a propanoic acid.
• 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

Propriedades químicas e físicas

• Índice de refração: 1.55
• Ponto de fusão (°C): 39 °C
• Peso molecular: 238.300 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 6
• Exact Mass: 238.066 Da
• Monoisotopic Mass: 238.066 Da
• Topological Polar Surface Area: 79.700 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 247.000
• 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

Perguntas frequentes

How should this product be stored?

Store at room temperature.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 91702-98-6, the molecular formula is C12H14O3S, and the molecular weight is 238.3 g/mol. InChIKey BCAAXVOKLXDSPD-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.