에틸 3,5-디하이드록시벤조에이트 - ≥97% , CAS No.4142-98-7

CAS: 4142-98-7 Cat. No.: E170241 분자식: C₉H₁₀O₄ 분자량: 182.17 EC 번호: 626-242-2

GRADE & PURITY ≥97%

Synonyms

AKOS015889567 | Ethyl 3,5-dihydroxybenzoate | A825553 | MFCD00020122 | APHYVLPIZUVDTK-UHFFFAOYSA-N | Q27459840 | Benzoic acid, 3,5-dihydroxy-, ethyl ester | MS-9823 | ethyl-3,5-dihydroxybenzoate | Ethyl-3,5-dihydroxy-benzoate | AC-14420 | 3,5-dihydroxy be

Storage

실내 온도

Shipped In

보통

개요

에틸 3,5-디하이드록시벤조에이트는 디하이드록시벤조산 에스테르입니다. 3,5-디하이드록시벤조산에서 절대 에탄올로 에스테르화 공정을 통해 합성할 수 있습니다.
에틸 3,5-디하이드록시벤조산염은 에틸 3,5-비스(ω-하이드록시올리고(에틸렌옥시))벤조산염 및 p-알콕시카보닐화된 팔라듐 비스(포스피나이트) PCP 핀서 복합체의 합성에서 시작 시약으로 사용될 수 있습니다.

Specifications

동의어

AKOS015889567 | Ethyl 3,5-dihydroxybenzoate | A825553 | MFCD00020122 | APHYVLPIZUVDTK-UHFFFAOYSA-N | Q27459840 | Benzoic acid, 3,5-dihydroxy-, ethyl ester | MS-9823 | ethyl-3,5-dihydroxybenzoate | Ethyl-3,5-dihydroxy-benzoate | AC-14420 | 3,5-dihydroxy be

사양 및 순도

≥97%

보관 조건

실내 온도

배송

보통

순수함

≥97%

이름과 식별자

Pubchem Sid

504752965

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504752965

정식 스마일

CCOC(=O)C1=CC(=CC(=C1)O)O

IUPAC Name

ethyl 3,5-dihydroxybenzoate

InChIKey

APHYVLPIZUVDTK-UHFFFAOYSA-N

INCHI

1S/C9H10O4/c1-2-13-9(12)6-3-7(10)5-8(11)4-6/h3-5,10-11H,2H2,1H3

이성체 SMILES

CCOC(=O)C1=CC(=CC(=C1)O)O

WGK 독일

3

RTECS

DG8576840

분자량

182.17

Reaxy-Rn

2097363

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2097363&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 m-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: m-Hydroxybenzoic acid esters
• Alternative Parents: Resorcinols Benzoyl derivatives 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Carboxylic acid esters Monocarboxylic acids and derivatives Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: M-hydroxybenzoic acid ester - Resorcinol - Benzoyl - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aromatic homomonocyclic compound
• 설명: This compound belongs to the class of organic compounds known as m-hydroxybenzoic acid esters. These are benzoic acid esters where the benzene ring is meta-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)

Discover Target: CA1

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

CA2 Tclin Carbonic anhydrase 2 (1 Activities)

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

CA12 Tclin Carbonic anhydrase 12 (1 Activities)

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

CA14 Tclin Carbonic anhydrase 14 (1 Activities)

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

CA9 Tclin Carbonic anhydrase 9 (1 Activities)

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

CA7 Tclin Carbonic anhydrase 7 (1 Activities)

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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

CA1 Tclin Carbonic anhydrase I (13240 Activities)

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

CA14 Tclin Carbonic anhydrase XIV (1305 Activities)

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

CA12 Tclin Carbonic anhydrase XII (6231 Activities)

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

CA9 Tclin Carbonic anhydrase IX (8255 Activities)

Discover Target: CA9

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

관련 대상(비인간)

Ca7 Carbonic anhydrase VII (3 Activities)

Discover Target: Ca7

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

작용 메커니즘

화학 및 물리적 특성

• 녹는점(°C): 127-130℃
• 분자량: 182.170 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 182.058 Da
• Monoisotopic Mass: 182.058 Da
• Topological Polar Surface Area: 66.800 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 170.000
• 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