2,6-Dimethoxybenzoic acid - ≥98% , CAS No.1466-76-8

CAS: 1466-76-8 Cat. No.: D104397 分子式: C₉H₁₀O₄ 分子量: 182.17 Beilstein Registry Number: 2212190 EC番号: 215-985-4

GRADE & PURITY ≥98%

Synonyms

2,6-dimethoxy-benzoic acid | 2,6-Dimethoxybenzoicacid

Storage

Room temperature

Shipped In

Normal

Specifications

同義語

2,6-dimethoxy-benzoic acid | 2,6-Dimethoxybenzoicacid

仕様と純度

≥98%

保管条件

Room temperature

入荷

Normal

純度

≥98%

名前と識別子

パブケム・シド

488182067

パブケム・シド・ウル

https://pubchem.ncbi.nlm.nih.gov/substance/488182067

カノニカル・スマイル

COC1=C(C(=CC=C1)OC)C(=O)O

IUPAC Name

2,6-dimethoxybenzoic acid

InChIKey

MBIZFBDREVRUHY-UHFFFAOYSA-N

INCHI

1S/C9H10O4/c1-12-6-4-3-5-7(13-2)8(6)9(10)11/h3-5H,1-2H3,(H,10,11)

異性体SMILES

COC1=C(C(=CC=C1)OC)C(=O)O

WGKドイツ

3

RTECS

DG8598725

代替CAS番号

1466-76-8

NSC番号

28591

MeSH用語

2,6-dimethoxybenzoic acid

分子量

182.17

Beilstein

2212190

Reaxy-Rn

2212190

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2212190&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 分類: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Methoxybenzoic acids and derivatives
• Direct Parent: O-methoxybenzoic acids and derivatives
• Alternative Parents: 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: O-methoxybenzoic acid or derivatives - Dimethoxybenzene - M-dimethoxybenzene - Benzoic acid - Methoxybenzene - Anisole - Phenol ether - Phenoxy compound - Benzoyl - Alkyl aryl ether - Monocarboxylic acid or derivatives - Ether - Carboxylic acid - Carboxylic acid derivative - Hydrocarbon derivative - Organooxygen compound - Organic oxide - Organic oxygen compound - Aromatic homomonocyclic compound
• 説明: This compound belongs to the class of organic compounds known as o-methoxybenzoic acids and derivatives. These are benzoic acids in which the hydrogen atom at position 2 of the benzene ring is replaced by a methoxy group.
• 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

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CA14 Tclin Carbonic anhydrase 14 (1 Activities)

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CA2 Tclin Carbonic anhydrase II (17698 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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CA9 Tclin Carbonic anhydrase IX (8255 Activities)

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関連ターゲット（非人間）

Ca7 Carbonic anhydrase VII (3 Activities)

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Rattus norvegicus (775804 Activities)

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Lasiodiplodia theobromae (193 Activities)

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Diplodia seriata (145 Activities)

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Botryosphaeria dothidea (71 Activities)

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作用メカニズム

化学的性質と物理的性質

• 溶解度: Insoluble in water. Solubility in methanol is almost transparent. Soluble in DMSO, Ethyl Acetate and acetone.
• 感度: Moisture sensitive.
• 融点（°C）: 186-187°C
• 分子量: 182.170 g/mol
• XLogP3: 0.700
• 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: 168.000
• 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