3-[4-(methoxycarbonyl)phenyl]propanoic acid - ≥95% , CAS No.151937-09-6

CAS: 151937-09-6 Cat. No.: C587374 Peso molecular: 208.21 Número EC: 838-566-3

GRADE & PURITY ≥95%

Synonyms

4-(2-CARBOXY-ETHYL)BENZOIC ACID METHYL ESTER | 4-(2-Carboxy-ethyl)-benzoic acid methyl ester | 4-(2-Carboxyethyl)benzoic acid methyl ester | AEPLPTIERJSGES-UHFFFAOYSA-N | SCHEMBL661620 | DTXSID70627743 | BGA93709 | 3-(4-methoxycarbonylphenyl)propionic aci

Storage

Store at 2-8°C,Desiccated

Shipped In

Wet ice

Specifications

Sinónimos

4-(2-CARBOXY-ETHYL)BENZOIC ACID METHYL ESTER | 4-(2-Carboxy-ethyl)-benzoic acid methyl ester | 4-(2-Carboxyethyl)benzoic acid methyl ester | AEPLPTIERJSGES-UHFFFAOYSA-N | SCHEMBL661620 | DTXSID70627743 | BGA93709 | 3-(4-methoxycarbonylphenyl)propionic aci

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Store at 2-8°C, Desiccated

Enviado en

Wet ice

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

Pureza

≥95%

Nombres e identificadores

• Pubchem Sid: 504769280
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504769280
• Sonrisas canónicas: COC(=O)C1=CC=C(C=C1)CCC(=O)O
• IUPAC Name: 3-(4-methoxycarbonylphenyl)propanoic acid
• InChIKey: AEPLPTIERJSGES-UHFFFAOYSA-N
• INCHI: 1S/C11H12O4/c1-15-11(14)9-5-2-8(3-6-9)4-7-10(12)13/h2-3,5-6H,4,7H2,1H3,(H,12,13)
• Isómeros SMILES: COC(=O)C1=CC=C(C=C1)CCC(=O)O
• Peso molecular: 208.21
• Reaxy-Rn: 6140749
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=6140749&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Clase: Phenylpropanoic acids
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpropanoic acids
• Alternative Parents: Benzoic acid esters Benzoyl derivatives Methyl esters Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: 3-phenylpropanoic-acid - Benzoate ester - Benzoic acid or derivatives - Benzoyl - Monocyclic benzene moiety - Benzenoid - Methyl ester - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organooxygen compound - Aromatic homomonocyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Peso molecular: 208.210 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 208.074 Da
• Monoisotopic Mass: 208.074 Da
• Topological Polar Surface Area: 63.600 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 229.000
• 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