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Lansoprazole Sulfide-d4

CAT: 0572-TRC-L175022-2.5MGSize: 2.5 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-L175022-2.5MGSize:2.5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1216682-38-0
Synonyms
2-[[[3-Methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]thio]-1H-benzimidazole-d4; AG 1777-d4; H 225/18-d4; K 1252-d4;
Hazard Statement
Causes skin irritation.
Purity
>95% (HPLC)
Smiles
[2H]c1c([2H])c([2H])c2[nH]c(SCc3nccc(OCC(F)(F)F)c3C)nc2c1[2H]
Molecular Formula
C16H10D4F3N3OS
Molecular Weight
357.39
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

Lansoprazole Sulfide-d4
CAS Number1216682-38-0
PubChem CID45039649
IUPAC Name4,5,6,7-tetradeuterio-2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfanyl]-1H-benzimidazole
Molecular FormulaC16H14F3N3OS
Molecular Weight357.4
XLogP4.2
Topological Polar Surface Area76.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count5
Heavy Atom Count24
Formal Charge0
Complexity413
SMILES
[2H]C1=C(C(=C2C(=C1[2H])NC(=N2)SCC3=NC=CC(=C3C)OCC(F)(F)F)[2H])[2H]
InChI
InChI=1S/C16H14F3N3OS/c1-10-13(20-7-6-14(10)23-9-16(17,18)19)8-24-15-21-11-4-2-3-5-12(11)22-15/h2-7H,8-9H2,1H3,(H,21,22)/i2D,3D,4D,5D
InChIKey
CCHLMSUZHFPSFC-QFFDRWTDSA-N
Chemical Structure
2D Structure
2D structure of Lansoprazole Sulfide-d4
CAS: 1216682-38-0
CID: 45039649
Formula: C16H14F3N3OS
MW: 357.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight357.4
XLogP34.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count5
Exact Mass357.10607472
Monoisotopic Mass357.10607472
Topological Polar Surface Area76.1 Ų
Heavy Atom Count24
Formal Charge0
Complexity413
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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