3-(2-Hydroxyphenyl)propionic acid - 10mM in DMSO , CAS No.495-78-3

CAS: 495-78-3 Cat. No.: H424277 Molecular Weight: 166.18 Beilstein Registry Number: 1681601 EC Number: 628-707-5

GRADE & PURITY 10mM in DMSO

Synonyms

3-(2-hydroxyphenyl)propanoate | 3(2-HYDROXYPHENYL)PROPANOATE | Benzenepropanoic acid, 2-hydroxy- | bmse000331 | EN300-16621 | HYDRO-O-COUMARIC ACID | Melilotsaure | C01198 | FS-1546 | Melilotic acid | .beta.-(O-Hydroxyphenyl)propionic acid | 3-(2-Hydroxyp

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Overview

Product Description
3-(2-Hydroxyphenyl) propionic acid is a phenyl propionic acid derivative. It was found to be one of the constituents of Justicia pectoralis Jacq. extract which was analyzed by gas chromatography/mass spectrometry (GC/MS). The antiulcerogenic effect of 3-(2-hydroxyphenyl) propionic acid in the prevention of serotonin-induced ulcerogenesis has been studied in rats. It has been reported to be one of the major microbial metabolite of both (+)-catechin and (-)-epicatechin by human faecal microbiota. Crystal structure study reveals that 3-(2-hydroxyphenyl)propionic acid crystals are monoclinic with space group P21/c.
Product Application
3-(2-Hydroxyphenyl)propionic acid is suitable as a growth substrate for various strains of E. coli and as a standard in the study of microbial metabolism of catechin stereoisomers.

Specifications

Synonyms

3-(2-hydroxyphenyl)propanoate | 3(2-HYDROXYPHENYL)PROPANOATE | Benzenepropanoic acid, 2-hydroxy- | bmse000331 | EN300-16621 | HYDRO-O-COUMARIC ACID | Melilotsaure | C01198 | FS-1546 | Melilotic acid | .beta.-(O-Hydroxyphenyl)propionic acid | 3-(2-Hydroxyp

Specifications & Purity

10mM in DMSO

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

This product requires cold chain shipping. Ground and other economy services are not available.

Names and Identifiers

• Pubchem Sid: 528758118
• Canonical Smiles: C1=CC=C(C(=C1)CCC(=O)O)O
• IUPAC Name: 3-(2-hydroxyphenyl)propanoic acid
• InChIKey: CJBDUOMQLFKVQC-UHFFFAOYSA-N
• INCHI: 1S/C9H10O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-4,10H,5-6H2,(H,11,12)
• Isomeric SMILES: C1=CC=C(C(=C1)CCC(=O)O)O
• WGK Germany: 3
• Molecular Weight: 166.18
• Beilstein: 1681601
• Reaxy-Rn: 1681601
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1681601&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Phenylpropanoic acids
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpropanoic acids
• Alternative Parents: 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Benzene and substituted derivatives Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: 3-phenylpropanoic-acid - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Benzenoid - Monocyclic benzene moiety - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aromatic homomonocyclic compound
• Description: 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: monocarboxylic acid - phenols

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

Chemical and Physical Properties

• Melt Point(°C): 85-89°C
• Molecular Weight: 166.170 g/mol
• XLogP3: 1.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 166.063 Da
• Monoisotopic Mass: 166.063 Da
• Topological Polar Surface Area: 57.500 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 156.000
• 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