3,4-Dimethoxybenzoic acid - ≥99% , CAS No.93-07-2

CAS: 93-07-2 Cat. No.: D102883 Fórmula: C₉H₁₀O₄ Peso molecular: 182.17 Beilstein Registry Number: 518285 Número EC: 202-215-7

GRADE & PURITY ≥99%

Synonyms

MLS002207141 | KBioGR_002164 | SMR000112092 | DTXSID6059077 | NSC7721 | NSC-7721 | STK397279 | Q425928 | MFCD00002500 | BRD-K14520048-001-04-2 | SDCCGMLS-0066972.P001 | Veratrylic acid | 3,4dimethoxy benzoic acid | 3,4-Dimethoxy benzoic acid | CCG-39276 |

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

MLS002207141 | KBioGR_002164 | SMR000112092 | DTXSID6059077 | NSC7721 | NSC-7721 | STK397279 | Q425928 | MFCD00002500 | BRD-K14520048-001-04-2 | SDCCGMLS-0066972.P001 | Veratrylic acid | 3,4dimethoxy benzoic acid | 3,4-Dimethoxy benzoic acid | CCG-39276 |

Especificaciones y pureza

≥99%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Tipo de acción

INHIBITOR

Pureza

≥99%

Nombres e identificadores

• Pubchem Sid: 488180303
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488180303
• Sonrisas canónicas: COC1=C(C=C(C=C1)C(=O)O)OC
• IUPAC Name: 3,4-dimethoxybenzoic acid
• InChIKey: DAUAQNGYDSHRET-UHFFFAOYSA-N
• INCHI: 1S/C9H10O4/c1-12-7-4-3-6(9(10)11)5-8(7)13-2/h3-5H,1-2H3,(H,10,11)
• Isómeros SMILES: COC1=C(C=C(C=C1)C(=O)O)OC
• WGK Alemania: 3
• RTECS: DG8598750
• Peso molecular: 182.17
• Beilstein: 518285
• Reaxy-Rn: 518285
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=518285&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Methoxybenzoic acids and derivatives
          • Level6 P-methoxybenzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Methoxybenzoic acids and derivatives
• Direct Parent: P-methoxybenzoic acids and derivatives
• Alternative Parents: M-methoxybenzoic acids and derivatives 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: P-methoxybenzoic acid or derivatives - M-methoxybenzoic acid or derivatives - O-dimethoxybenzene - Dimethoxybenzene - Benzoic acid - Phenoxy compound - Anisole - Methoxybenzene - Phenol ether - Benzoyl - Alkyl aryl ether - Carboxylic acid derivative - Carboxylic acid - Ether - Monocarboxylic acid or derivatives - Organooxygen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as p-methoxybenzoic acids and derivatives. These are benzoic acids in which the hydrogen atom at position 4 of the benzene ring is replaced by a methoxy group.
• External Descriptors: 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

Objetivos asociados (humanos)

CA14 Tclin Carbonic anhydrase 14 (1 Activities)

Discover Target: CA14

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

CA2 Tclin Carbonic anhydrase II (17698 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

TYR Tclin Tyrosinase (717 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CA6 Tclin Carbonic anhydrase VI (993 Activities)

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CA1 Tclin Carbonic anhydrase I (13240 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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TPMT Tchem Thiopurine S-methyltransferase (45 Activities)

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CA9 Tclin Carbonic anhydrase IX (8255 Activities)

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HepG2 (196354 Activities)

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SMAD3 Tchem Mothers against decapentaplegic homolog 3 (68039 Activities)

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SLCO1B1 Tchem Solute carrier organic anion transporter family member 1B1 (2672 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

SLCO1B3 Tchem Solute carrier organic anion transporter family member 1B3 (2517 Activities)

Discover Target: SLCO1B3

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Objetivos asociados (no humanos)

Ca7 Carbonic anhydrase VII (3 Activities)

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CA4 Carbonic anhydrase IV (1713 Activities)

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Staphylococcus aureus (210822 Activities)

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Escherichia coli (133304 Activities)

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Aspergillus niger (16508 Activities)

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Bacillus subtilis (32866 Activities)

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Candida albicans (78123 Activities)

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PPO Polyphenol oxidase (10 Activities)

Discover Target: PPO

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Heterodera zeae (651 Activities)

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Hylobius abietis (106 Activities)

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Mecanismos de acción

Propiedades químicas y físicas

• Solubilidad: Soluble in water (0.5 mg/ml at 15°C), chloroform, methanol, and 95% ethanol (50 mg/ml).
• Sensibilidad: Moisture sensitive.
• Punto de fusión (°C): 180-181°C
• Peso molecular: 182.170 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 182.058 Da
• Monoisotopic Mass: 182.058 Da
• Topological Polar Surface Area: 55.800 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

Referencias

1. Haichuan Zhang, Yang Liu, Shiyu Fu, Yulin Deng.  (2020)  Selective hydrodeoxygenation of lignin model compound (3,4-dimethoxybenzyl alcohol) by Pd/CNX catalyst.  INTERNATIONAL JOURNAL OF BIOLOGICAL MACROMOLECULES,      [PMID:33345971] [10.1016/j.ijbiomac.2020.12.092]

2. Feng He, Lingling Guo, Liqiang Liu, Xinxin Xu, Liguang Xu, Chuanlai Xu, Hua Kuang, Maozhong Sun.  (2025)  Highly Specific Monoclonal Antibodies Combined with A Multiplex Quantum Dot Microsphere-based Fluorescence Lateral Flow Immunochromatographic Assay for Simultaneous Detection of Vanillin, Methyl Vanillin, and Ethyl Vanillin in Food Samples.  JOURNAL OF AGRICULTURAL AND FOOD CHEMISTRY,      [PMID:41147867] [10.1021/acs.jafc.5c09933]

Preguntas frecuentes

What is the purity of this product?

This product is supplied at ≥99% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

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 93-07-2, the molecular formula is C9H10O4, and the molecular weight is 182.17 g/mol. InChIKey DAUAQNGYDSHRET-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.