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Canagliflozin impurity 78

CAT: 0804-HY-I0525-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-I0525-01Size:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
Canagliflozin impurity 78 is an impurity of Canagliflozin.
CAS Number
2443735-82-6
UNSPSC
12352005
Hazard Statement
H302, H315, H319, H335
Target
Drug Intermediate
Related Pathways
Others
Field of Research
Others
Purity
97.32
Smiles
CC1=C(CC2=CC=C(C3=CC=C(CC4=CC(I)=CC=C4C)S3)S2)C=C(I)C=C1
Molecular Formula
C24H20I2S2
Molecular Weight
626.35
Precautions
H302, H315, H319, H335
Shipping Conditions
Room Temperature
Storage Conditions
Store at room temperature 3 years
Scientific Category
Reference compound2
Clinical Information
No Development Reported

Chemical Information

5,5'-Bis(5-iodo-2-methylbenzyl)-2,2'-bithiophene
CAS Number2443735-82-6
PubChem CID78358446
IUPAC Name2-[(5-iodo-2-methylphenyl)methyl]-5-[5-[(5-iodo-2-methylphenyl)methyl]thiophen-2-yl]thiophene
Molecular FormulaC24H20I2S2
Molecular Weight626.4
XLogP8.9
Topological Polar Surface Area56.5
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count5
Heavy Atom Count28
Formal Charge0
Complexity457
SMILES
CC1=C(C=C(C=C1)I)CC2=CC=C(S2)C3=CC=C(S3)CC4=C(C=CC(=C4)I)C
InChI
InChI=1S/C24H20I2S2/c1-15-3-5-19(25)11-17(15)13-21-7-9-23(27-21)24-10-8-22(28-24)14-18-12-20(26)6-4-16(18)2/h3-12H,13-14H2,1-2H3
InChIKey
PVJNNHWKHMTPJH-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 5,5'-Bis(5-iodo-2-methylbenzyl)-2,2'-bithiophene
CAS: 2443735-82-6
CID: 78358446
Formula: C24H20I2S2
MW: 626.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight626.4
XLogP38.9
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count5
Exact Mass625.90959
Monoisotopic Mass625.90959
Topological Polar Surface Area56.5 Ų
Heavy Atom Count28
Formal Charge0
Complexity457
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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