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CAS 852634-41-4 1,3-BIS-(ADMANT-1-YL)-BENZIMIDAZOLIUM CHLORIDE molecular structure lightbox
CAS RN: 852634-41-4

1,3-BIS-(ADMANT-1-YL)-BENZIMIDAZOLIUM CHLORIDE

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3 package records3 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250517 1g In stock Shanghai Inquiry
Batchno.20250513 250mg In stock Shanghai Inquiry
Batchno.20250505 5g In stock Shenzhen Inquiry
  • Product code: starshine_CAS852634-41-4
  • Purity/Analytical Methods: >99.0%
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852634-41-4 / 1,3-bis(1-adamantyl)benzimidazol-3-ium chloride

Standard CAS: 852634-41-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
852634-41-4
Multi CAS
No
Molecular Formula
C27H35CLN2
Molecular Weight
423.000000
Exact Mass
422.248877
InChI
InChI=1S/C27H35N2.ClH/c1-2-4-25-24(3-1)28(26-11-18-5-19(12-26)7-20(6-18)13-26)17-29(25)27-14-21-8-22(15-27)10-23(9-21)16-27;/h1-4,17-23H,5-16H2;1H/q+1;/p-1
InChIKey
GMYUUHXEUIPSKA-UHFFFAOYSA-M

Computed Properties

Structural Parameters

Heavy atom count
30
Aromatic heavy atom count
9
Fraction Csp3
0.74
Rotatable bonds
2
H-bond acceptors
1
Molar refractivity
114.43
TPSA
8.81

LogP / Solubility

WLOGP
2.78
MLOGP
2.48
XLogP3
2.78
Consensus LogP
2.68
Log S (ESOL)
-4.31
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.04
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.96
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.32

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
10

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