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CAS 538-71-6 DOMIPHEN BROMIDE molecular structure lightbox
CAS RN: 538-71-6

DOMIPHEN BROMIDE

  • Product code: SSC-161196
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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: 500g
  • Available purity: ＞97%
  • 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 538-71-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
500g ＞97% 0 Out of Stock Hong Kong Inquiry

538-71-6 / dodecyl-dimethyl-(2-phenoxyethyl)azanium bromide

Standard CAS: 538-71-6 Multi CAS: Yes
Basic Information Physical Properties Computed Properties

Basic Information

CAS
538-71-6
Multi CAS
Yes
Molecular Formula
BC22H40ORn
Molecular Weight
414.500000
Exact Mass
413.229330
InChI
InChI=1S/C22H40NO.BrH/c1-4-5-6-7-8-9-10-11-12-16-19-23(2,3)20-21-24-22-17-14-13-15-18-22;/h13-15,17-18H,4-12,16,19-21H2,1-3H3;1H/q+1;/p-1
InChIKey
OJIYIVCMRYCWSE-UHFFFAOYSA-M

Physical Properties

Melting Point
112-113 °C
Appearance
Crystals
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
25
Aromatic heavy atom count
6
Fraction Csp3
0.73
Rotatable bonds
15
H-bond acceptors
1
Molar refractivity
105.62
TPSA
9.23

LogP / Solubility

WLOGP
3.07
MLOGP
2.72
XLogP3
3.07
Consensus LogP
2.95
Log S (ESOL)
-3.53
Class (ESOL)
Poorly soluble
Log S (Ali)
-5.17
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.7
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.07

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
No
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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