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CAS 844694-85-5 Donepezil Benzyl Bromide (Donepezil Impurity) molecular structure lightbox
CAS RN: 844694-85-5

Donepezil Benzyl Bromide (Donepezil Impurity)

  • Product code: SSC-191967
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 844694-85-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

844694-85-5 / 2-[(1,1-dibenzylpiperidin-1-ium-4-yl)methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one bromide

Standard CAS: 844694-85-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
844694-85-5
Multi CAS
No
Molecular Formula
BC31H36O3Rn
Molecular Weight
550.500000
Exact Mass
549.187860
InChI
InChI=1S/C31H36NO3.BrH/c1-34-29-19-26-18-27(31(33)28(26)20-30(29)35-2)17-23-13-15-32(16-14-23,21-24-9-5-3-6-10-24)22-25-11-7-4-8-12-25;/h3-12,19-20,23,27H,13-18,21-22H2,1-2H3;1H/q+1;/p-1
InChIKey
SSZOWVQOUFMSCQ-UHFFFAOYSA-M

Computed Properties

Structural Parameters

Heavy atom count
36
Aromatic heavy atom count
18
Fraction Csp3
0.39
Rotatable bonds
8
H-bond acceptors
3
Molar refractivity
138.7
TPSA
35.53

LogP / Solubility

WLOGP
3.08
MLOGP
2.75
XLogP3
3.08
Consensus LogP
2.97
Log S (ESOL)
-5.04
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.3
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.75
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.89

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5.5

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