![CAS 2113621-62-6 1-[(1S,2S)-2,3-Dihydro-2-hydroxy-1H-inden-1-yl]-3-(2,4,6-trimethylphenyl)–4,5-dihydro-1H-imidazolium Hexafluorophosphate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2113621-62-6.png)
CAS RN: 2113621-62-6
1-[(1S,2S)-2,3-Dihydro-2-hydroxy-1H-inden-1-yl]-3-(2,4,6-trimethylphenyl)–4,5-dihydro-1H-imidazolium Hexafluorophosphate
Product Availability
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3 package records0 with current stock2 grade groups
- Product code: starshine_CAS2113621-62-6
- Purity/Analytical Methods: >99.0%
2113621-62-6 / (1S,2S)-1-[3-(2,4,6-trimethylphenyl)-4,5-dihydroimidazol-1-ium-1-yl]-2,3-dihydro-1H-inden-2-ol hexafluorophosphate
Basic Information
CAS
2113621-62-6
Multi CAS
No
Molecular Formula
C21H25F6N2OP
Molecular Weight
466.400000
Exact Mass
466.160869
SMILES
CC1=CC(=C(C(=C1)C)N2CC[N+](=C2)[C@@H]3[C@H](CC4=CC=CC=C34)O)C.F[P-](F)(F)(F)(F)F
InChI
InChI=1S/C21H25N2O.F6P/c1-14-10-15(2)20(16(3)11-14)22-8-9-23(13-22)21-18-7-5-4-6-17(18)12-19(21)24;1-7(2,3,4,5)6/h4-7,10-11,13,19,21,24H,8-9,12H2,1-3H3;/q+1;-1/t19-,21-;/m0./s1
InChIKey
NSWDLSVFALTMLO-RQBPZYBGSA-N
Computed Properties
Structural Parameters
Heavy atom count
31
Aromatic heavy atom count
12
Fraction Csp3
0.38
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
111.65
TPSA
26.48
LogP / Solubility
WLOGP
6.51
MLOGP
5.76
XLogP3
6.51
Consensus LogP
6.26
Log S (ESOL)
-6.99
Class (ESOL)
Insoluble
Log S (Ali)
-8.09
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.34
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)
-0.94
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
4
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