Methyl 2,6-dihydroxybenzoate - ≥98% , CAS No.2150-45-0

CAS: 2150-45-0 Cat. No.: M138488 분자식: (HO)₂C₆H₃CO₂CH₃ 분자량: 168.15 EC 번호: 624-891-6

GRADE & PURITY ≥98%

Synonyms

2,6-Dihydroxybenzoic acid, methyl ester | DTXSID40334174 | Benzoic acid, 2,6-dihydroxy-, methyl ester | D1461 | J-014112 | SCHEMBL1519936 | HY-W001154 | Methyl 2,6-dihydroxybenzoate | .gamma.-Resorcylic acid, methyl ester | AKOS015890821 | AMY18433 | MFCD

Storage

Room temperature

Shipped In

Normal

개요

It can be synthesized from 2,6-dihydroxybenzoic acid. Multiple fluorescences in methyl 2,6-dihydroxybenzoate have been investigated. Its short wavelength (387) and long wavelength (500) emissions are reported to arise from extramolecularly hydrogen-bonded and intramolecularly hydrogen-bonded species.
It may be used for the preparation of methyl 2-hydroxy-6-methoxybenzoate and oxamyl propionic acid.

Specifications

동의어

2,6-Dihydroxybenzoic acid, methyl ester | DTXSID40334174 | Benzoic acid, 2,6-dihydroxy-, methyl ester | D1461 | J-014112 | SCHEMBL1519936 | HY-W001154 | Methyl 2,6-dihydroxybenzoate | .gamma.-Resorcylic acid, methyl ester | AKOS015890821 | AMY18433 | MFCD

사양 및 순도

≥98%

보관 조건

Room temperature

배송

Normal

순수함

≥98%

이름과 식별자

Pubchem Sid

488190035

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488190035

정식 스마일

COC(=O)C1=C(C=CC=C1O)O

IUPAC Name

methyl 2,6-dihydroxybenzoate

InChIKey

WCQZCKUNZVMBDC-UHFFFAOYSA-N

INCHI

1S/C8H8O4/c1-12-8(11)7-5(9)3-2-4-6(7)10/h2-4,9-10H,1H3

이성체 SMILES

COC(=O)C1=C(C=CC=C1O)O

WGK 독일

3

대체 CAS

2150-45-0

분자량

168.15

Reaxy-Rn

1073445

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1073445&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • 분류 Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Benzoic acid esters
          • Level6 o-Hydroxybenzoic acid esters

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 분류: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Benzoic acid esters
• Direct Parent: o-Hydroxybenzoic acid esters
• Alternative Parents: Salicylic acid and derivatives Resorcinols Benzoyl derivatives 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Vinylogous acids Methyl esters Monocarboxylic acids and derivatives Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: O-hydroxybenzoic acid ester - Salicylic acid or derivatives - Benzoyl - Resorcinol - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Vinylogous acid - Methyl ester - Carboxylic acid ester - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Organic oxygen compound - Organic oxide - Organooxygen compound - Hydrocarbon derivative - Aromatic homomonocyclic compound
• 설명: This compound belongs to the class of organic compounds known as o-hydroxybenzoic acid esters. These are benzoic acid esters where the benzene ring is ortho-substituted with a hydroxy 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

관련 대상(인간)

CA1 Tclin Carbonic anhydrase 1 (1 Activities)

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CA2 Tclin Carbonic anhydrase 2 (1 Activities)

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CA12 Tclin Carbonic anhydrase 12 (1 Activities)

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CA14 Tclin Carbonic anhydrase 14 (1 Activities)

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CA9 Tclin Carbonic anhydrase 9 (1 Activities)

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CA7 Tclin Carbonic anhydrase 7 (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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관련 대상(비인간)

Ca7 Carbonic anhydrase VII (3 Activities)

Discover Target: Ca7

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작용 메커니즘

화학 및 물리적 특성

• 녹는점(°C): 70 °C
• 분자량: 168.150 g/mol
• XLogP3: 2.000
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 168.042 Da
• Monoisotopic Mass: 168.042 Da
• Topological Polar Surface Area: 66.800 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 158.000
• 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

자주 묻는 질문

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.

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 2150-45-0, the molecular formula is C8H8O4, and the molecular weight is 168.15 g/mol. InChIKey WCQZCKUNZVMBDC-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.