CAS RN: 612825-69-1
1 3-DI-TERT-BUTYLIMIDAZOLINIUM CHLORIDE
Product Availability
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4 package records4 with current stock1 grade group
- Product code: starshine_CAS612825-69-1
- Purity/Analytical Methods: >99.0%
612825-69-1 / 1,3-ditert-butyl-4,5-dihydroimidazol-1-ium chloride
Basic Information
CAS
612825-69-1
Multi CAS
Yes
Molecular Formula
C11H23CLN2
Molecular Weight
218.770000
Exact Mass
218.154976
InChI
InChI=1S/C11H23N2.ClH/c1-10(2,3)12-7-8-13(9-12)11(4,5)6;/h9H,7-8H2,1-6H3;1H/q+1;/p-1
InChIKey
VWQHBWVJAVTWQG-UHFFFAOYSA-M
Computed Properties
Structural Parameters
Heavy atom count
14
Fraction Csp3
0.91
Rotatable bonds
2
H-bond acceptors
1
Molar refractivity
57.4
TPSA
6.25
LogP / Solubility
WLOGP
-1.06
MLOGP
-0.93
XLogP3
-1.06
Consensus LogP
-1.02
Log S (ESOL)
-0.53
Class (ESOL)
Very soluble
Log S (Ali)
-0.59
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.21
Class (SILICOS-IT)
Very 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)
-4.8
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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