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Lansoprazole Sulfone-d4

CAT: 0572-TRC-L175027-2.5MGSize: 2.5 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-L175027-2.5MGSize:2.5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1184999-77-6
Synonyms
2-[[[3-Methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]sulfonyl]-1H-benzimidazole-d4; AG 1813-d4;
Hazard Statement
No Data Available
Smiles
CC(C(OCC(F)(F)F)=CC=N1)=C1CS(C(N2)=NC3=C2C([2H])=C([2H])C([2H])=C3[2H])(=O)=O
Molecular Formula
C16H10D4F3N3O3S
Molecular Weight
389.38
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

Lansoprazole Sulfone-d4
CAS Number1184999-77-6
PubChem CID45039650
IUPAC Name4,5,6,7-tetradeuterio-2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfonyl]-1H-benzimidazole
Molecular FormulaC16H14F3N3O3S
Molecular Weight389.4
XLogP3
Topological Polar Surface Area93.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count5
Heavy Atom Count26
Formal Charge0
Complexity582
SMILES
[2H]C1=C(C(=C2C(=C1[2H])NC(=N2)S(=O)(=O)CC3=NC=CC(=C3C)OCC(F)(F)F)[2H])[2H]
InChI
InChI=1S/C16H14F3N3O3S/c1-10-13(20-7-6-14(10)25-9-16(17,18)19)8-26(23,24)15-21-11-4-2-3-5-12(11)22-15/h2-7H,8-9H2,1H3,(H,21,22)/i2D,3D,4D,5D
InChIKey
TVMJMCGRSSSSDJ-QFFDRWTDSA-N
Chemical Structure
2D Structure
2D structure of Lansoprazole Sulfone-d4
CAS: 1184999-77-6
CID: 45039650
Formula: C16H14F3N3O3S
MW: 389.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight389.4
XLogP33
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count5
Exact Mass389.09590396
Monoisotopic Mass389.09590396
Topological Polar Surface Area93.3 Ų
Heavy Atom Count26
Formal Charge0
Complexity582
Isotope Atom Count4
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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