Erythrocentaurin - ≥97% , CAS No.50276-98-7

CAS: 50276-98-7 Cat. No.: E696233 PubChem CID: 191120

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

사양 및 순도

≥97%

보관 조건

Room temperature

순수함

≥97%

이름과 식별자

• 정식 스마일: C1COC(=O)C2=CC=CC(=C21)C=O
• IUPAC Name: 1-oxo-3,4-dihydroisochromene-5-carbaldehyde
• InChIKey: TUADBWMDDLWUME-UHFFFAOYSA-N
• INCHI: 1S/C10H8O3/c11-6-7-2-1-3-9-8(7)4-5-13-10(9)12/h1-3,6H,4-5H2
• 이성체 SMILES: C1COC(=O)C2=CC=CC(=C21)C=O
• 대체 CAS: 50276-98-7
• PubChem CID: 191120
• MeSH 용어: 5-formyl-3,4-dihydroisocoumarin;erythrocentaurin

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 분류 Benzopyrans
      • Subclass 2-benzopyrans

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 분류: Benzopyrans
• Subclass: 2-benzopyrans
• Intermediate Tree Nodes: Not available
• Direct Parent: 2-benzopyrans
• Alternative Parents: Aryl-aldehydes Benzenoids Lactones Carboxylic acid esters Oxacyclic compounds Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 2-benzopyran - Aryl-aldehyde - Benzenoid - Lactone - Carboxylic acid ester - Oxacycle - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aldehyde - Aromatic heteropolycyclic compound
• 설명: This compound belongs to the class of organic compounds known as 2-benzopyrans. These are organic aromatic compounds that 1-benzopyran, a bicyclic compound made up of a benzene ring fused to a pyran, so that the oxygen atom is at the 2-position.
• 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

작용 메커니즘

화학 및 물리적 특성

• 분자량: 176.170 g/mol
• XLogP3: 1.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 176.047 Da
• Monoisotopic Mass: 176.047 Da
• Topological Polar Surface Area: 43.400 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 224.000
• 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