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Tonabersat - ≥99%, high purity , CAS No.175013-84-0

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Tonabersat - ≥99%, high purity , CAS No.175013-84-0

COA

Grade & Purity:

≥99%

Cas Number: 175013-84-0
Molecular Weight: 391.82
PubChem CID: 6918324

In stock

Item Number

T126628

Grouped product items
SKU	Size	Availability	Price
T126628-5mg	5mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$142.90
T126628-10mg	10mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$228.90
T126628-50mg	50mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$810.90

View related series

Cytoskeleton (498) Gap Junction Protein (15)

Basic Description

Synonyms	Benzamide, N-[(3S,4S)-6-acetyl-3,4-dihydro-3-hydroxy-2,2-dimethyl-2H-1-benzopyran-4-yl]-3-chloro-4-fluoro- \| USL-260 \| (3S,4S)-6-Acetyl-4-(3-chloro-4-fluorobenzamido)-3,4-dihydro-2,2-dimethyl-3-hydroxy-2H-1-benzopyran \| Q27255763 \| 2H-Benzo(b)pyran-3-ol,
Specifications & Purity	≥99%
Biochemical and Physiological Mechanisms	Tonabersat is a novel benzopyran compound, which in animal models inhibits neurogenic inflammation, blocks propagation of spreading depression and inhibits trigeminal nerve ganglion stimulation-induced carotid vasodilatation.
Storage Temp	Store at -20°C
Shipped In	Ice chest + Ice pads This product requires cold chain shipping. Ground and other economy services are not available.

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Organoheterocyclic compounds
  - Class Benzopyrans
    - Subclass 1-benzopyrans

Kingdom	Organic compounds
Superclass	Organoheterocyclic compounds
Class	Benzopyrans
Subclass	1-benzopyrans
Intermediate Tree Nodes	Not available
Direct Parent	2,2-dimethyl-1-benzopyrans
Alternative Parents	3-halobenzoic acids and derivatives 4-halobenzoic acids and derivatives Acetophenones Benzamides Aryl alkyl ketones Benzoyl derivatives Alkyl aryl ethers Chlorobenzenes Fluorobenzenes Aryl fluorides Aryl chlorides Secondary alcohols Secondary carboxylic acid amides Oxacyclic compounds Organochlorides Organofluorides Organonitrogen compounds Hydrocarbon derivatives Organic oxides
Molecular Framework	Aromatic heteropolycyclic compounds
Substituents	2,2-dimethyl-1-benzopyran - 3-halobenzoic acid or derivatives - 4-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - Acetophenone - Benzamide - Benzoic acid or derivatives - Aryl alkyl ketone - Aryl ketone - Benzoyl - Chlorobenzene - Fluorobenzene - Halobenzene - Alkyl aryl ether - Benzenoid - Aryl chloride - Monocyclic benzene moiety - Aryl halide - Aryl fluoride - Ketone - Secondary carboxylic acid amide - Secondary alcohol - Carboxamide group - Carboxylic acid derivative - Ether - Oxacycle - Hydrocarbon derivative - Organohalogen compound - Organochloride - Organofluoride - Alcohol - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Aromatic heteropolycyclic compound
Description	This compound belongs to the class of organic compounds known as 2,2-dimethyl-1-benzopyrans. These are organic compounds containing a 1-benzopyran moiety that carries two methyl groups at the 2-position.
External Descriptors	Not available
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

Associated Targets(Human)

HTR1D Tclin Serotonin 1d (5-HT1d) receptor (2897 Activities)

Discover Target: HTR1D

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

Associated Targets(non-human)

Hdac6 Histone deacetylase 6 (222 Activities)

Discover Target: Hdac6

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

Rattus norvegicus (775804 Activities)

Explore this target

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

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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

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	N-[(3S,4S)-6-acetyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-chloro-4-fluorobenzamide
INCHI	InChI=1S/C20H19ClFNO4/c1-10(24)11-5-7-16-13(8-11)17(18(25)20(2,3)27-16)23-19(26)12-4-6-15(22)14(21)9-12/h4-9,17-18,25H,1-3H3,(H,23,26)/t17-,18-/m0/s1
InChIKey	XLIIRNOPGJTBJD-ROUUACIJSA-N
Smiles	CC(=O)C1=CC2=C(C=C1)OC(C(C2NC(=O)C3=CC(=C(C=C3)F)Cl)O)(C)C
Isomeric SMILES	CC(=O)C1=CC2=C(C=C1)OC([C@H]([C@H]2NC(=O)C3=CC(=C(C=C3)F)Cl)O)(C)C
PubChem CID	6918324
Molecular Weight	391.82

Certificates（CoA,COO,BSE/TSE and Analysis Chart)

C of A & Other Certificates(BSE/TSE, COO):

Analytical Chart:

Chemical and Physical Properties

Solubility	DMSO
Molecular Weight	391.800 g/mol
XLogP3	2.900
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	3
Exact Mass	391.099 Da
Monoisotopic Mass	391.099 Da
Topological Polar Surface Area	75.600 Å²
Heavy Atom Count	27
Formal Charge	0
Complexity	586.000
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
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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