CAS RN: 54-77-3
1,1-DIMETHYL-4-PHENYLPIPERAZINIUM IODIDE
Product Availability
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4 package records3 with current stock1 grade group
- Product code: starshine_CAS54-77-3
- Purity/Analytical Methods: >99.0%
54-77-3 / 1,1-dimethyl-4-phenylpiperazin-1-ium iodide
Basic Information
CAS
54-77-3
Multi CAS
Yes
Molecular Formula
C12H19In2
Molecular Weight
318.200000
Exact Mass
318.059300
InChI
InChI=1S/C12H19N2.HI/c1-14(2)10-8-13(9-11-14)12-6-4-3-5-7-12;/h3-7H,8-11H2,1-2H3;1H/q+1;/p-1
InChIKey
XFZJGFIKQCCLGK-UHFFFAOYSA-M
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
60.5
TPSA
3.24
LogP / Solubility
WLOGP
-1.41
MLOGP
-1.23
XLogP3
-1.41
Consensus LogP
-1.35
Log S (ESOL)
-1.15
Class (ESOL)
Soluble
Log S (Ali)
-1.15
Class (Ali)
Soluble
Log S (SILICOS-IT)
-0.68
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)
-5.66
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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![CAS 55-45-8 4-(N-[3-CHLOROPHENYL]-CARBAMOYLOXY)-2-BUTYNYLTRIMETHYLAMMONIUM CHLORIDE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/55-45-8.gif)
