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Canagliflozin hemihydrate - 10mM in DMSO, high purity , CAS No.928672-86-0

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Canagliflozin hemihydrate - 10mM in DMSO, high purity , CAS No.928672-86-0

COA

Grade & Purity:

10mM in DMSO

Cas Number: 928672-86-0
Molecular Weight: 907.05
PubChem CID: 24997615

In stock

Item Number

C426963

Grouped product items
SKU	Size	Availability	Price	Qty
C426963-1ml	1ml	Available within 4-8 weeks(?) Items will be manufactured post-order and can take 4-8 weeks. Thank you for your patience!	$262.90

View related series

Compound libraries (12325) Membrane Transporter (607)

Basic Description

Synonyms	canagliflozin hemihydrate \| 928672-86-0 \| Invokana \| Canagliflozin hydrate \| Cagliflozin hemihydrate \| CHEBI:73272 \| 0SAC974Z85 \| JNJ-24831754-ZAE \| JNJ-28431754-AAA \| (1S)-1,5-Anhydro-1-(3-((5-(4-fluorophenyl)-2-thienyl)methyl)-4-methylphenyl)-D-glucitol hemihydrate \| Canag
Specifications & Purity	10mM in DMSO
Storage Temp	Store at -80°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 Organic oxygen compounds
  - Class Organooxygen compounds
    - Subclass Carbohydrates and carbohydrate conjugates
      - Level5 Glycosyl compounds
        Level6 Phenolic glycosides

Kingdom	Organic compounds
Superclass	Organic oxygen compounds
Class	Organooxygen compounds
Subclass	Carbohydrates and carbohydrate conjugates
Intermediate Tree Nodes	Glycosyl compounds
Direct Parent	Phenolic glycosides
Alternative Parents	Hexoses C-glycosyl compounds Toluenes 2,5-disubstituted thiophenes Fluorobenzenes Aryl fluorides Oxanes Heteroaromatic compounds Secondary alcohols Polyols Oxacyclic compounds Dialkyl ethers Primary alcohols Organofluorides Organic oxides Hydrocarbon derivatives
Molecular Framework	Not available
Substituents	Phenolic glycoside - Hexose monosaccharide - C-glycosyl compound - Fluorobenzene - Halobenzene - Toluene - 2,5-disubstituted thiophene - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Monosaccharide - Oxane - Benzenoid - Heteroaromatic compound - Thiophene - Secondary alcohol - Oxacycle - Ether - Dialkyl ether - Polyol - Organoheterocyclic compound - Alcohol - Organofluoride - Organohalogen compound - Hydrocarbon derivative - Primary alcohol - Organic oxide - Aromatic heteromonocyclic compound
Description	This compound belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose.
External Descriptors	hydrate
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)

SLC5A2 Tclin Sodium/glucose cotransporter 2 (1 Activities)

Discover Target: SLC5A2

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

Associated Targets(non-human)

Slc5a2 Sodium/glucose cotransporter 2 (17 Activities)

Discover Target: Slc5a2

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

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	(2S,3R,4R,5S,6R)-2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;hydrate
INCHI	InChI=1S/2C24H25FO5S.H2O/c21-13-2-3-15(24-23(29)22(28)21(27)19(12-26)30-24)10-16(13)11-18-8-9-20(31-18)14-4-6-17(25)7-5-14;/h22-10,19,21-24,26-29H,11-12H2,1H3;1H2/t2*19-,21-,22+,23-,24+;/m11./s1
InChIKey	VHOFTEAWFCUTOS-TUGBYPPCSA-N
Smiles	CC1=C(C=C(C=C1)C2C(C(C(C(O2)CO)O)O)O)CC3=CC=C(S3)C4=CC=C(C=C4)F.CC1=C(C=C(C=C1)C2C(C(C(C(O2)CO)O)O)O)CC3=CC=C(S3)C4=CC=C(C=C4)F.O
Isomeric SMILES	CC1=C(C=C(C=C1)[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)CC3=CC=C(S3)C4=CC=C(C=C4)F.CC1=C(C=C(C=C1)[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)CC3=CC=C(S3)C4=CC=C(C=C4)F.O
PubChem CID	24997615
Molecular Weight	907.05

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

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

Analytical Chart:

Chemical and Physical Properties

Molecular Weight	907.000 g/mol
XLogP3
Hydrogen Bond Donor Count	9
Hydrogen Bond Acceptor Count	15
Rotatable Bond Count	10
Exact Mass	906.292 Da
Monoisotopic Mass	906.292 Da
Topological Polar Surface Area	238.000 Å²
Heavy Atom Count	63
Formal Charge	0
Complexity	574.000
Isotope Atom Count	0
Defined Atom Stereocenter Count	10
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	3

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