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Rabeprazole Sulfide N-Oxide

CAT: 0572-TRC-R070535-10MGSize: 10 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-R070535-10MGSize:10 mg
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CAS Number
924663-40-1
Synonyms
2-[[[4-(3-Methoxypropoxy)-3-methyl-1-oxido-2-pyridinyl]methyl]thio]-1H-benzimidazole; Rabeprazole Sulfide N-Oxide
Hazard Statement
Harmful if swallowed
Purity
>95% (HPLC)
Smiles
COCCCOc1ccn(=O)c(CSc2nc3ccccc3[nH]2)c1C
Molecular Formula
C18 H21 N3 O3 S
Molecular Weight
359.44
InChI
InChI=1S/C18H21N3O3S/c1-13-16(21(22)9-8-17(13)24-11-5-10-23-2)12-25-18-19-14-6-3-4-7-15(14)20-18/h3-4,6-9H,5,10-12H2,1-2H3,(H,19,20)
Additionnal Information
IUPAC name: 2-(1H-benzimidazol-2-ylsulfanylmethyl)-4-(3-methoxypropoxy)-3-methylpyridine 1-oxide
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

2-[[[4-(3-Methoxypropoxy)-3-methyl-1-oxido-2-pyridinyl]methyl]thio]-1H-benzimidazole
CAS Number924663-40-1
PubChem CID16095900
IUPAC Name2-[[4-(3-methoxypropoxy)-3-methyl-1-oxidopyridin-1-ium-2-yl]methylsulfanyl]-1H-benzimidazole
Molecular FormulaC18H21N3O3S
Molecular Weight359.4
XLogP2.3
Topological Polar Surface Area97.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count8
Heavy Atom Count25
Formal Charge0
Complexity404
SMILES
CC1=C(C=C[N+](=C1CSC2=NC3=CC=CC=C3N2)[O-])OCCCOC
InChI
InChI=1S/C18H21N3O3S/c1-13-16(21(22)9-8-17(13)24-11-5-10-23-2)12-25-18-19-14-6-3-4-7-15(14)20-18/h3-4,6-9H,5,10-12H2,1-2H3,(H,19,20)
InChIKey
CGSOUPMFBQXHAH-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2-[[[4-(3-Methoxypropoxy)-3-methyl-1-oxido-2-pyridinyl]methyl]thio]-1H-benzimidazole
CAS: 924663-40-1
CID: 16095900
Formula: C18H21N3O3S
MW: 359.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight359.4
XLogP32.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count8
Exact Mass359.13036271
Monoisotopic Mass359.13036271
Topological Polar Surface Area97.9 Ų
Heavy Atom Count25
Formal Charge0
Complexity404
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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sc-476708Rabeprazole Sulfide N-Oxide
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CS-T-102639Rabeprazole-D4 Sulfide
020436Rabeprazole-d3 Sulfide
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