Syringic acid - ≥98% , CAS No.530-57-4

CAS: 530-57-4 Cat. No.: S104156 Formula: C₉H₁₀O₅ Molecular Weight: 198.17 Beilstein Registry Number: 2115262 EC Number: 208-486-8 PubChem CID: 10742

GRADE & PURITY ≥98%

Synonyms

3,5-Dimethoxy-4-hydroxybenzoic acid | BSPBio_003312 | DivK1c_006581 | InChI=1/C9H10O5/c1-13-6-3-5(9(11)12)4-7(14-2)8(6)10/h3-4,10H,1-2H3,(H,11,12 | 3,5-dimethoxy-4-oxidanyl-benzoic acid | 4-Hydroxy-3,5-dimethoxybenzoic acid | 4-Hydroxy-3,5-dimethoxy-benzo

Storage

Room temperature,Argon charged

Shipped In

Normal

Specifications

Synonyms

3,5-Dimethoxy-4-hydroxybenzoic acid | BSPBio_003312 | DivK1c_006581 | InChI=1/C9H10O5/c1-13-6-3-5(9(11)12)4-7(14-2)8(6)10/h3-4,10H,1-2H3,(H,11,12 | 3,5-dimethoxy-4-oxidanyl-benzoic acid | 4-Hydroxy-3,5-dimethoxybenzoic acid | 4-Hydroxy-3,5-dimethoxy-benzo

Specifications & Purity

≥98%

Storage

Room temperature,Argon charged

Shipped In

Normal

Action Type

INHIBITOR

Purity

≥98%

Names and Identifiers

Pubchem Sid

504751997

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504751997

Canonical Smiles

COC1=CC(=CC(=C1O)OC)C(=O)O

IUPAC Name

4-hydroxy-3,5-dimethoxybenzoic acid

InChIKey

JMSVCTWVEWCHDZ-UHFFFAOYSA-N

INCHI

1S/C9H10O5/c1-13-6-3-5(9(11)12)4-7(14-2)8(6)10/h3-4,10H,1-2H3,(H,11,12)

Isomeric SMILES

COC1=CC(=CC(=C1O)OC)C(=O)O

WGK Germany

3

RTECS

DH2090000

PubChem CID

10742

Molecular Weight

198.17

Beilstein

2115262

Reaxy-Rn

2115262

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Hydroxybenzoic acid derivatives
          • Level6 Gallic acid and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Hydroxybenzoic acid derivatives
• Direct Parent: Gallic acid and derivatives
• Alternative Parents: M-methoxybenzoic acids and derivatives Methoxyphenols Dimethoxybenzenes Benzoic acids Phenoxy compounds Benzoyl derivatives Anisoles Alkyl aryl ethers Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Gallic acid or derivatives - M-methoxybenzoic acid or derivatives - M-dimethoxybenzene - Dimethoxybenzene - Methoxyphenol - Benzoic acid - Phenoxy compound - Anisole - Methoxybenzene - Phenol ether - Benzoyl - Alkyl aryl ether - Phenol - Carboxylic acid derivative - Carboxylic acid - Ether - Monocarboxylic acid or derivatives - Organooxygen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as gallic acid and derivatives. These are compounds containing a 3,4,5-trihydroxybenzoic acid moiety.
• External Descriptors: phenols - dimethoxybenzene - benzoic acids

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)

CA2 Tclin Carbonic anhydrase II (17698 Activities)

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TYR Tclin Tyrosinase (717 Activities)

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AKR1B1 Tclin Aldose reductase (1404 Activities)

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CA3 Tclin Carbonic anhydrase III (753 Activities)

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CA6 Tclin Carbonic anhydrase VI (993 Activities)

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CA1 Tclin Carbonic anhydrase I (13240 Activities)

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CA5B Tclin Carbonic anhydrase VB (957 Activities)

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CA5A Tclin Carbonic anhydrase VA (1168 Activities)

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CA14 Tclin Carbonic anhydrase XIV (1305 Activities)

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CA12 Tclin Carbonic anhydrase XII (6231 Activities)

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CA9 Tclin Carbonic anhydrase IX (8255 Activities)

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SK-MEL-2 (46422 Activities)

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SK-OV-3 (52876 Activities)

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A549 (127892 Activities)

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A2780 (11979 Activities)

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BT-549 (31254 Activities)

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Associated Targets(non-human)

Ca7 Carbonic anhydrase VII (3 Activities)

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Ca13 Carbonic anhydrase XIII (322 Activities)

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CA4 Carbonic anhydrase IV (1713 Activities)

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Pkm Pyruvate kinase isozymes M1/M2 (66 Activities)

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Mycobacterium tuberculosis (203094 Activities)

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C6 (2371 Activities)

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BV-2 (3710 Activities)

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Lasiodiplodia theobromae (193 Activities)

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Diplodia seriata (145 Activities)

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Diplodia mutila (102 Activities)

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Neofusicoccum luteum (172 Activities)

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Hylobius abietis (106 Activities)

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Botryosphaeria dothidea (71 Activities)

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Neofusicoccum parvum (61 Activities)

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Phaeoacremonium minimum (24 Activities)

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Neofusicoccum ribis (37 Activities)

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Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in methanol (50 mg/ml),chloroform: methanol (1:1), ethyl alcohol, and DMF.
• Sensitivity: Moisture sensitive；Air sensitive
• x_boil_point_char: 192-193°/14mm
• x_melt_point_char: 206-212°C
• Molecular Weight: 198.170 g/mol
• XLogP3: 1.000
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 198.053 Da
• Monoisotopic Mass: 198.053 Da
• Topological Polar Surface Area: 76.000 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 191.000
• 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

Frequently Asked Questions

What is the purity of this product?

This product is supplied at ≥98% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature under argon. It is supplied under an argon blanket; reseal under inert gas after each use.

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 530-57-4, the molecular formula is C9H10O5, and the molecular weight is 198.17 g/mol. InChIKey JMSVCTWVEWCHDZ-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.