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CAS 8044-71-1 Cetrimide molecular structure lightbox
CAS RN: 8044-71-1

Cetrimide

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260630 25g / 100g / 500g / 2.5kg / 10kg Confirm by inquiry Shanghai, Shandong, Guangdong, Hebei Inquiry
  • Product code: starshine_CAS8044-71-1
  • Purity/Analytical Methods: >99.0%
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8044-71-1 / trimethyl(tetradecyl)azanium bromide

Standard CAS: 8044-71-1 Multi CAS: Yes
Basic Information Physical Properties Computed Properties

Basic Information

CAS
8044-71-1
Multi CAS
Yes
Molecular Formula
BC17H38Rn
Molecular Weight
336.400000
Exact Mass
335.218760
InChI
InChI=1S/C17H38N.BrH/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18(2,3)4;/h5-17H2,1-4H3;1H/q+1;/p-1
InChIKey
CXRFDZFCGOPDTD-UHFFFAOYSA-M

Physical Properties

Physical Description
Dry Powder White solid; [Merck Index] Colorless hygroscopic crystals
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
19
Fraction Csp3
1
Rotatable bonds
13
H-bond acceptors
1
Molar refractivity
83.98
TPSA
0.0000

LogP / Solubility

WLOGP
2.4
MLOGP
2.13
XLogP3
2.4
Consensus LogP
2.31
Log S (ESOL)
-2.58
Class (ESOL)
Moderately soluble
Log S (Ali)
-4.05
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.4
Class (SILICOS-IT)
Slightly soluble

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
No
Log Kp (skin permeation)
-3.07

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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