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Domperidone N-Oxide

CAT: 0572-TRC-D531110-100MGSize: 100 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-D531110-100MGSize:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
118435-03-3
Synonyms
2H-Benzimidazol-2-one, 5-chloro-1-[1-[3-(2,3-dihydro-2-oxo-1H-benzimidazol-1-yl)propyl]-1-oxido-4-piperidinyl]-1,3-dihydro-; 2H-Benzimidazol-2-one, 5-chloro-1-[1-[3-[(2,3-dihydro-2-oxo-1H-benzimidazol-1-yl)propyl]-4-piperidinyl]]-1,3-dihydro-, N-oxide; Domperidone N-Oxide; 5-Chloro-1-[1-[3-(2,3-dihydro-2-oxo-1H-benzimidazol-1-yl)propyl]-1-oxido-4-piperidinyl]-1,3-dihydro-2H-benzimidazol-2-one; Domperidine Impurity C; 5-Chloro-1-[1-[3-[(2,3-dihydro-2-oxo-1H-benzimidazol-1-yl)propyl]-4-piperidinyl]]-1,3-dihydro-2H-benzimidazol-2-one N-Oxide; Domperidone Impurity C; Domperidone EP Impurity C
Hazard Statement
Suspected of damaging fertility or the unborn child
Purity
>95% (HPLC)
Smiles
[O-][N+]1(CCCN2C(=O)Nc3ccccc23)CCC(CC1)N4C(=O)Nc5cc(Cl)ccc45
Molecular Formula
C22 H24 Cl N5 O3
Molecular Weight
441.91
InChI
InChI=1S/C22H24ClN5O3/c23-15-6-7-20-18(14-15)25-22(30)27(20)16-8-12-28(31,13-9-16)11-3-10-26-19-5-2-1-4-17(19)24-21(26)29/h1-2,4-7,14,16H,3,8-13H2,(H,24,29)(H,25,30)
Additionnal Information
IUPAC name: 6-chloro-3-[1-oxido-1-[3-(2-oxo-3H-benzimidazol-1-yl)propyl]piperidin-1-ium-4-yl]-1H-benzimidazol-2-one
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

Domperidone Impurity C
CAS Number118435-03-3
PubChem CID76973891
IUPAC Name6-chloro-3-[1-oxido-1-[3-(2-oxo-3H-benzimidazol-1-yl)propyl]piperidin-1-ium-4-yl]-1H-benzimidazol-2-one
Molecular FormulaC22H24ClN5O3
Molecular Weight441.9
XLogP3.3
Topological Polar Surface Area82.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count5
Heavy Atom Count31
Formal Charge0
Complexity701
SMILES
C1C[N+](CCC1N2C3=C(C=C(C=C3)Cl)NC2=O)(CCCN4C5=CC=CC=C5NC4=O)[O-]
InChI
InChI=1S/C22H24ClN5O3/c23-15-6-7-20-18(14-15)25-22(30)27(20)16-8-12-28(31,13-9-16)11-3-10-26-19-5-2-1-4-17(19)24-21(26)29/h1-2,4-7,14,16H,3,8-13H2,(H,24,29)(H,25,30)
InChIKey
HZXNVTGQTMNCFN-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Domperidone Impurity C
CAS: 118435-03-3
CID: 76973891
Formula: C22H24ClN5O3
MW: 441.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight441.9
XLogP33.3
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count5
Exact Mass441.1567673
Monoisotopic Mass441.1567673
Topological Polar Surface Area82.8 Ų
Heavy Atom Count31
Formal Charge0
Complexity701
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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Alternative Products

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FD183841-01Domperidone N-oxide
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