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Torachrysone - ≥97%, high purity , CAS No.22649-04-3
Basic Description
Specifications & Purity
≥97%
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Benzenoids
Class
Naphthalenes
Subclass
Naphthols and derivatives
Intermediate Tree Nodes
Not available
Direct Parent
Naphthols and derivatives
Alternative Parents
Acetophenones Aryl alkyl ketones Anisoles Alkyl aryl ethers 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Vinylogous acids Organic oxides Hydrocarbon derivatives
Molecular Framework
Aromatic homopolycyclic compounds
Substituents
1-naphthol - Acetophenone - Anisole - Aryl alkyl ketone - Aryl ketone - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Alkyl aryl ether - Vinylogous acid - Ketone - Ether - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Aromatic homopolycyclic compound
Description
This compound belongs to the class of organic compounds known as naphthols and derivatives. These are naphthalene derivatives carrying one or more hydroxyl (-OH) groups at any ring position.
External Descriptors
naphthols
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.
Mechanisms of Action
Mechanism of Action
Action Type
target ID
Target Name
Target Type
Target Organism
Binding Site Name
References
Names and Identifiers
IUPAC Name
1-(1,8-dihydroxy-6-methoxy-3-methylnaphthalen-2-yl)ethanone
INCHI
InChI=1S/C14H14O4/c1-7-4-9-5-10(18-3)6-11(16)13(9)14(17)12(7)8(2)15/h4-6,16-17H,1-3H3
InChIKey
BIJOPUWEMBBDEG-UHFFFAOYSA-N
Smiles
CC1=CC2=CC(=CC(=C2C(=C1C(=O)C)O)O)OC
Isomeric SMILES
CC1=CC2=CC(=CC(=C2C(=C1C(=O)C)O)O)OC
Alternate CAS
22649-04-3
PubChem CID
5321977
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
246.260 g/mol
XLogP3
3.000
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
4
Rotatable Bond Count
2
Exact Mass
246.089 Da
Monoisotopic Mass
246.089 Da
Topological Polar Surface Area
66.800 Ų
Heavy Atom Count
18
Formal Charge
0
Complexity
317.000
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
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