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Canagliflozin impurity 12

CAT: 0804-HY-I0535-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-I0535-01Size:5 mg
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Description
Canagliflozin impurity 12 is an impurity of Canagliflozin.
CAS Number
1823966-94-4
UNSPSC
12352005
Hazard Statement
H302, H315, H319, H335
Target
Drug Intermediate
Related Pathways
Others
Field of Research
Others
Purity
96.03
Smiles
CC1=C(C(C2=CC=CS2)=O)C=C(I)C=C1
Molecular Formula
C12H9IOS
Molecular Weight
328.17
Precautions
H302, H315, H319, H335
Shipping Conditions
Room Temperature
Storage Conditions
4°C (Powder, protect from light)
Scientific Category
Reference compound2
Clinical Information
No Development Reported

Chemical Information

(5-Iodo-2-methylphenyl)(thiophen-2-yl)methanone
CAS Number1823966-94-4
PubChem CID78358452
IUPAC Name(5-iodo-2-methylphenyl)-thiophen-2-ylmethanone
Molecular FormulaC12H9IOS
Molecular Weight328.17
XLogP4.3
Topological Polar Surface Area45.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count2
Heavy Atom Count15
Formal Charge0
Complexity244
SMILES
CC1=C(C=C(C=C1)I)C(=O)C2=CC=CS2
InChI
InChI=1S/C12H9IOS/c1-8-4-5-9(13)7-10(8)12(14)11-3-2-6-15-11/h2-7H,1H3
InChIKey
LMVORHXUBVBPIS-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of (5-Iodo-2-methylphenyl)(thiophen-2-yl)methanone
CAS: 1823966-94-4
CID: 78358452
Formula: C12H9IOS
MW: 328.17
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight328.17
XLogP34.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count2
Exact Mass327.94188
Monoisotopic Mass327.94188
Topological Polar Surface Area45.3 Ų
Heavy Atom Count15
Formal Charge0
Complexity244
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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