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CAS 4080-31-3 Quaternium-15 molecular structure lightbox
CAS RN: 4080-31-3

Quaternium-15

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260212 100mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS4080-31-3
  • Purity/Analytical Methods: >99.0%
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4080-31-3 / 1-(3-chloroprop-2-enyl)-3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decane chloride

Standard CAS: 4080-31-3 Multi CAS: Yes
Basic Information Physical Properties Computed Properties

Basic Information

CAS
4080-31-3
Multi CAS
Yes
Molecular Formula
C9H16CL2N4
Molecular Weight
251.150000
Exact Mass
250.075202
InChI
InChI=1S/C9H16ClN4.ClH/c10-2-1-3-14-7-11-4-12(8-14)6-13(5-11)9-14;/h1-2H,3-9H2;1H/q+1;/p-1
InChIKey
UKHVLWKBNNSRRR-UHFFFAOYSA-M

Physical Properties

Melting Point
178-210 °C
Boiling Point
Decomposes above 60 °C
Density
0.4 g/cu cm (bulk density) Off-white powder with slight amine odor. Bulk density (25 °C): 0.44 g/cu cm. VP (25 °C): 1X10-9 mm Hg. Miscible with water /cis-Quaternium-15/
Physical Description
1-(3-chloroallyl)-3,5,7-triaza-1-azoniaadamantane chloride is a cream-colored powder. (NTP, 1992) White- to cream-colored powder; [HSDB]
Appearance
Cream colored powder White- to cream-colored powder
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
15
Fraction Csp3
0.78
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
54.84
TPSA
9.72

LogP / Solubility

WLOGP
-2.75
MLOGP
-2.41
XLogP3
-2.75
Consensus LogP
-2.64
Log S (ESOL)
0.47
Class (ESOL)
Highly soluble
Log S (Ali)
0.36
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
0.75
Class (SILICOS-IT)
Highly soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-6.2

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
6

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