Ethyl 3-coumarincarboxylate - ≥98% , CAS No.1846-76-0

CAS: 1846-76-0 Cat. No.: E138401 분자식: C₁₂H₁₀O₄ 분자량: 218.21 EC 번호: 811-043-7

GRADE & PURITY ≥98%

Synonyms

Ethyl 3-coumarincarboxylate | Maybridge1_001094 | 1,2-Benzopyran-2-one-3-carboxylic acid, ethyl ester | Ethyl 3-coumarincarboxylate, 99% | HY-W014081 | J-011833 | Propionic acid 2-oxo-2H-chromen-3-yl ester | 2-OXO-2H, ETHYL ESTER | ETHYL 2H-2-OXO-1-BENZOP

Storage

Room temperature

Shipped In

Normal

Specifications

동의어

Ethyl 3-coumarincarboxylate | Maybridge1_001094 | 1,2-Benzopyran-2-one-3-carboxylic acid, ethyl ester | Ethyl 3-coumarincarboxylate, 99% | HY-W014081 | J-011833 | Propionic acid 2-oxo-2H-chromen-3-yl ester | 2-OXO-2H, ETHYL ESTER | ETHYL 2H-2-OXO-1-BENZOP

사양 및 순도

≥98%

보관 조건

Room temperature

배송

Normal

순수함

≥98%

이름과 식별자

• Pubchem Sid: 504752711
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504752711
• 정식 스마일: CCOC(=O)C1=CC2=CC=CC=C2OC1=O
• IUPAC Name: ethyl 2-oxochromene-3-carboxylate
• InChIKey: XKHPEMKBJGUYCM-UHFFFAOYSA-N
• INCHI: 1S/C12H10O4/c1-2-15-11(13)9-7-8-5-3-4-6-10(8)16-12(9)14/h3-7H,2H2,1H3
• 이성체 SMILES: CCOC(=O)C1=CC2=CC=CC=C2OC1=O
• WGK 독일: 3
• RTECS: DJ2501000
• 분자량: 218.21
• Reaxy-Rn: 200147
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=200147&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • 분류 Coumarins and derivatives

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• 분류: Coumarins and derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Coumarins and derivatives
• Alternative Parents: 1-benzopyrans Pyranones and derivatives Benzenoids Heteroaromatic compounds Lactones Carboxylic acid esters Oxacyclic compounds Monocarboxylic acids and derivatives Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Coumarin - Benzopyran - 1-benzopyran - Pyranone - Pyran - Benzenoid - Heteroaromatic compound - Lactone - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organoheterocyclic compound - Oxacycle - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Organic oxide - Aromatic heteropolycyclic compound
• 설명: This compound belongs to the class of organic compounds known as coumarins and derivatives. These are polycyclic aromatic compounds containing a 1-benzopyran moiety with a ketone group at the C2 carbon atom (1-benzopyran-2-one).
• 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(비인간)

Mus musculus (284745 Activities)

Explore this target

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

작용 메커니즘

화학 및 물리적 특성

• 녹는점(°C): 94 °C
• 분자량: 218.200 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 218.058 Da
• Monoisotopic Mass: 218.058 Da
• Topological Polar Surface Area: 52.600 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 332.000
• 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

참고 문헌

1. Wei Zehui, Zhang Jun, Liu Wenxin, Dong Xue, Cheng Yu, Yan Shuangxian, Dong Xinyi, Wang Suhong, Tian Mei.  (2024)  Preparation and application of a pseudo-templated multi-monomer aflatoxins imprinted polymer.  MICROCHIMICA ACTA,  191  (10): (1-13).  [PMID:39289224] [10.1007/s00604-024-06677-7]