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CAS 8001-54-5 Benzalkonium chloride molecular structure lightbox
CAS RN: 8001-54-5

Benzalkonium chloride

  • Product code: SSC-189021
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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: 10g
  • 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 8001-54-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
10g ≥95% 0 Out of Stock Hong Kong Inquiry

8001-54-5 / benzyl-dimethyl-octylazanium chloride

Standard CAS: 8001-54-5 Multi CAS: Yes
Basic Information Physical Properties Computed Properties

Basic Information

CAS
8001-54-5
Multi CAS
Yes
Molecular Formula
C17H30CLN
Molecular Weight
283.900000
Exact Mass
283.206678
InChI
InChI=1S/C17H30N.ClH/c1-4-5-6-7-8-12-15-18(2,3)16-17-13-10-9-11-14-17;/h9-11,13-14H,4-8,12,15-16H2,1-3H3;1H/q+1;/p-1
InChIKey
PXFDQFDPXWHEEP-UHFFFAOYSA-M

Physical Properties

Physical Description
Dry Powder
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.65
Rotatable bonds
9
H-bond acceptors
1
Molar refractivity
80.5
TPSA
0.0000

LogP / Solubility

WLOGP
1.63
MLOGP
1.44
XLogP3
1.63
Consensus LogP
1.57
Log S (ESOL)
-2.27
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.06
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.94
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.3

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
1.5

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