CAS RN: 2248771-39-1
(S)-3-(2,6-Diisopropylphenyl)-1-(2-hydroxy-1-phenylethyl)-4,5-dihydro-1H-imidazol-3-ium hexafluorophosphate(V)
Product Availability
Choose a grade to view its available package options.
2 package records0 with current stock1 grade group
- Product code: starshine_CAS2248771-39-1
- Purity/Analytical Methods: >99.0%
2248771-39-1 / (2S)-2-[3-[2,6-di(propan-2-yl)phenyl]-4,5-dihydroimidazol-1-ium-1-yl]-2-phenylethanol hexafluorophosphate
Basic Information
CAS
2248771-39-1
Multi CAS
No
Molecular Formula
C23H31F6N2OP
Molecular Weight
496.500000
Exact Mass
496.207820
SMILES
CC(C)C1=C(C(=CC=C1)C(C)C)N2CC[N+](=C2)[C@H](CO)C3=CC=CC=C3.F[P-](F)(F)(F)(F)F
InChI
InChI=1S/C23H31N2O.F6P/c1-17(2)20-11-8-12-21(18(3)4)23(20)25-14-13-24(16-25)22(15-26)19-9-6-5-7-10-19;1-7(2,3,4,5)6/h5-12,16-18,22,26H,13-15H2,1-4H3;/q+1;-1/t22-;/m1./s1
InChIKey
URVSWWYUMDWNIE-VZYDHVRKSA-N
Computed Properties
Structural Parameters
Heavy atom count
33
Aromatic heavy atom count
12
Fraction Csp3
0.43
Rotatable bonds
6
H-bond acceptors
2
H-bond donors
1
Molar refractivity
122.99
TPSA
26.48
LogP / Solubility
WLOGP
7.91
MLOGP
7
XLogP3
7.91
Consensus LogP
7.61
Log S (ESOL)
-7.77
Class (ESOL)
Insoluble
Log S (Ali)
-9.34
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.17
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.13
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3
Customers Also Viewed
-
1-((1S,2R)-2-Hydroxy-2,3-dihydro-1H-inden-1-yl)-3-mesityl-4,5-dihydro-1H-imidazol-3-ium hexafluorophosphate(V)
- CAS RN: 2248771-41-5
- Product Code: starshine_CAS2248771-41-5
- Purity/Analytical method: >99.0%
-
[1,1′-Biphenyl]-4-carboxamide, N-[3-[[(4-fluorophenyl)sulfonyl]amino]-4-hydroxyphenyl]-
- CAS RN: 2249435-90-1
- Product Code: SSC-109992
-
-
MD2-TLR4-IN-1
- CAS RN: 2249801-12-3
- Product Code: starshine_CAS2249801-12-3
- Purity/Analytical method: >99.0%
-
2H-Pyran, tetrahydro-4-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-
- CAS RN: 2249826-22-8
- Product Code: SSC-109996
-
(S)-3,3′-Bis(2-naphthyl)-5,5′,6,6′,7,7′,8,8′-octahydro-1,1′-binaphthyl-2,2′-diyl Hydrogen Phosphate
- CAS RN: 2249931-95-9
- Product Code: starshine_CAS2249931-95-9
- Purity/Analytical method: >99.0%
![CAS 2249435-90-1 [1,1′-Biphenyl]-4-carboxamide, N-[3-[[(4-fluorophenyl)sulfonyl]amino]-4-hydroxyphenyl]- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2249435-90-1.gif)
![CAS 2249826-22-8 2H-Pyran, tetrahydro-4-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2249826-22-8.gif)
