Brazilein - ≥99% , CAS No.600-76-0

CAS: 600-76-0 Cat. No.: B1033503 PubChem CID: 6453902

GRADE & PURITY ≥99%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

사양 및 순도

≥99%

보관 조건

Store at -20°C

배송

Ice chest + Ice pads

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순수함

≥99%

이름과 식별자

• 정식 스마일: C1C2=CC(=C(C=C2C3=C4C=CC(=O)C=C4OCC31O)O)O
• IUPAC Name: 6a,9,10-trihydroxy-6,7-dihydroindeno[2,1-c]chromen-3-one
• InChIKey: PGERTGWKXFAEFR-UHFFFAOYSA-N
• INCHI: 1S/C16H12O5/c17-9-1-2-10-14(4-9)21-7-16(20)6-8-3-12(18)13(19)5-11(8)15(10)16/h1-5,18-20H,6-7H2
• 이성체 SMILES: C1C2=CC(=C(C=C2C3=C4C=CC(=O)C=C4OCC31O)O)O
• 대체 CAS: 600-76-0
• PubChem CID: 6453902
• MeSH 용어: brazilein

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • 분류 Indanes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 분류: Indanes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Indanes
• Alternative Parents: 1-hydroxy-2-unsubstituted benzenoids Pyrans Vinylogous esters Tertiary alcohols Cyclic ketones Polyols Oxacyclic compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Indane - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Pyran - Tertiary alcohol - Vinylogous ester - Ketone - Cyclic ketone - Oxacycle - Polyol - Organoheterocyclic compound - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Alcohol - Organic oxygen compound - Carbonyl group - Aromatic heteropolycyclic compound
• 설명: This compound belongs to the class of organic compounds known as indanes. These are compounds containing an indane moiety, which consists of a cyclopentane fused to a benzene ring.
• 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: 284.260 g/mol
• XLogP3: 0.100
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 0
• Exact Mass: 284.068 Da
• Monoisotopic Mass: 284.068 Da
• Topological Polar Surface Area: 87.000 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 602.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1