3,4-Dihydroxyhydrocinnamic acid - 10mM in DMSO , CAS No.1078-61-1

CAS: 1078-61-1 Cat. No.: D420537 Molecular Weight: 182.17 EC Number: 214-083-8

GRADE & PURITY 10mM in DMSO

Synonyms

3,4-HPA | DTXSID40221919 | 3-(3,4-Dihydroxyphenyl)propanoic acid # | 3,4-DIHYDROXY-.BETA.-PHENYLPROPIONIC ACID | NSC 407275 | Hydrocaffeate | A801769 | AMY3775 | SY101000 | UNII-MSW0228VUB | 5-(methylamino)-2-(1-naphthyl)-1,3-oxazol-4-yl cyanide | AS-6309

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Overview

Product Application：

3-(3,4-Dihydroxyphenyl)propionic acid it can be used to produce 3-(3,4-dihydroxy-phenyl)-propionic acid octyl ester by heating.

Specifications

Synonyms

3, 4-HPA | DTXSID40221919 | 3-(3, 4-Dihydroxyphenyl)propanoic acid # | 3, 4-DIHYDROXY-.BETA.-PHENYLPROPIONIC ACID | NSC 407275 | Hydrocaffeate | A801769 | AMY3775 | SY101000 | UNII-MSW0228VUB | 5-(methylamino)-2-(1-naphthyl)-1, 3-oxazol-4-yl cyanide | AS-6309

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.

Action Type

ACTIVATOR

Names and Identifiers

• Pubchem Sid: 528757928
• Canonical Smiles: C1=CC(=C(C=C1CCC(=O)O)O)O
• IUPAC Name: 3-(3,4-dihydroxyphenyl)propanoic acid
• InChIKey: DZAUWHJDUNRCTF-UHFFFAOYSA-N
• INCHI: 1S/C9H10O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1,3,5,10-11H,2,4H2,(H,12,13)
• Isomeric SMILES: C1=CC(=C(C=C1CCC(=O)O)O)O
• Molecular Weight: 182.17
• Reaxy-Rn: 2213449
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2213449&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: Catechols 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 - Catechol - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Monocyclic benzene moiety - Benzenoid - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Organic oxide - Organic oxygen compound - Carbonyl group - Organooxygen compound - Hydrocarbon derivative - 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 - catechols

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

Associated Targets(Human)

Homo sapiens (32628 Activities)

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U-937 (7138 Activities)

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Jurkat (10389 Activities)

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HeLa (62764 Activities)

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SMAD3 Tchem Mothers against decapentaplegic homolog 3 (68039 Activities)

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ANTXR2 Tchem Anthrax toxin receptor 2 (35 Activities)

Discover Target: ANTXR2

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Associated Targets(non-human)

HD1 Histone deacetylase (38 Activities)

Discover Target: HD1

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Human alphaherpesvirus 2 (4932 Activities)

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Cytomegalovirus (1023 Activities)

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Mus musculus (284745 Activities)

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Rattus norvegicus (775804 Activities)

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Human alphaherpesvirus 1 (11089 Activities)

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Echovirus E9 (43 Activities)

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Coxsackievirus B3 (1096 Activities)

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Human adenovirus 2 (239 Activities)

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Influenza A virus (11224 Activities)

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Human adenovirus 5 (897 Activities)

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Vero (26788 Activities)

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Human poliovirus 1 strain Sabin (65 Activities)

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pqsD 2-heptyl-4(1H)-quinolone synthase PqsD (77 Activities)

Discover Target: pqsD

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Mechanisms of Action

Chemical and Physical Properties

• Melt Point(°C): 136-140°
• Molecular Weight: 182.170 g/mol
• XLogP3: -0.500
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 182.058 Da
• Monoisotopic Mass: 182.058 Da
• Topological Polar Surface Area: 77.800 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 180.000
• 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

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17. Lixia Xu, Ronghua Qin, Jingjing Zhang, Jinjin Liu, Suwan Liu, Feng Li, Aihua Gong, Qian Hanliang, Fengyi Du, Miaomiao Zhang.  (2021)  Mussel-inspired in situ fabrication of a photothermal composite hydrogel for MR-guided localized tumor ablation.  RSC Advances,  11  (32): (19461-19469).  [PMID:35479226] [10.1039/D1RA00903F]

18. Xi Yu, Chuang Dong, Wei Zhuang, Dongjian Shi, Weifu Dong, Mingqing Chen, Daisaku Kaneko.  (2021)  Bio-Based Hotmelt Adhesives with Well-Adhesion in Water.  Polymers,  13  (4): (666).  [PMID:33672307] [10.3390/polym13040666]

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