2-Hydroxyemodin - ≥99% , CAS No.641-90-7

CAS: 641-90-7 Cat. No.: H1005407 PubChem CID: 11818503

GRADE & PURITY ≥99%

Storage

Store at 2-8°C,Protected from light,Desiccated

Shipped In

Wet ice

Specifications

사양 및 순도

≥99%

보관 조건

Store at 2-8°C,Protected from light,Desiccated

배송

Wet ice

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순수함

≥99%

이름과 식별자

• 정식 스마일: CC1=CC2=C(C(=C1O)O)C(=O)C3=C(C2=O)C=C(C=C3O)O
• IUPAC Name: 1,2,6,8-tetrahydroxy-3-methylanthracene-9,10-dione
• InChIKey: LAOFTEMTSXNIIM-UHFFFAOYSA-N
• INCHI: 1S/C15H10O6/c1-5-2-7-11(15(21)12(5)18)14(20)10-8(13(7)19)3-6(16)4-9(10)17/h2-4,16-18,21H,1H3
• 이성체 SMILES: CC1=CC2=C(C(=C1O)O)C(=O)C3=C(C2=O)C=C(C=C3O)O
• 대체 CAS: 641-90-7
• PubChem CID: 11818503
• MeSH 용어: 1,2,3,8-tetrahydroxy-6-methylanthraquinone;2-hydroxyemodin;alaternin

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • 분류 Anthracenes
      • Subclass Anthraquinones

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 분류: Anthracenes
• Subclass: Anthraquinones
• Intermediate Tree Nodes: Not available
• Direct Parent: Hydroxyanthraquinones
• Alternative Parents: Aryl ketones 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Vinylogous acids Polyols Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Hydroxyanthraquinone - Aryl ketone - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Vinylogous acid - Ketone - Polyol - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aromatic homopolycyclic compound
• 설명: This compound belongs to the class of organic compounds known as hydroxyanthraquinones. These are compounds containing a hydroxyanthraquinone moiety, which consists of an anthracene bearing a quinone, and hydroxyl 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

화학 및 물리적 특성

• 분자량: 286.240 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 0
• Exact Mass: 286.048 Da
• Monoisotopic Mass: 286.048 Da
• Topological Polar Surface Area: 115.000 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 463.000
• 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