![CAS 1788856-37-0 1-(2,4,6-Trimethylphenyl)-3-[(2S)-4-methylpentanoic acid]imidazolium hexafluorophosphate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1788856-37-0.gif)
CAS RN: 1788856-37-0
1-(2,4,6-Trimethylphenyl)-3-[(2S)-4-methylpentanoic acid]imidazolium hexafluorophosphate
Product Availability
Choose a grade to view its available package options.
3 package records0 with current stock1 grade group
- Product code: starshine_CAS1788856-37-0
- Purity/Analytical Methods: >99.0%
1788856-37-0 / (2S)-4-methyl-2-[3-(2,4,6-trimethylphenyl)imidazol-1-ium-1-yl]pentanoic acid hexafluorophosphate
Basic Information
CAS
1788856-37-0
Multi CAS
No
Molecular Formula
C18H25F6N2O2P
Molecular Weight
446.400000
Exact Mass
446.155784
SMILES
CC1=CC(=C(C(=C1)C)N2C=C[N+](=C2)[C@@H](CC(C)C)C(=O)O)C.F[P-](F)(F)(F)(F)F
InChI
InChI=1S/C18H24N2O2.F6P/c1-12(2)8-16(18(21)22)19-6-7-20(11-19)17-14(4)9-13(3)10-15(17)5;1-7(2,3,4,5)6/h6-7,9-12,16H,8H2,1-5H3;/q;-1/p+1/t16-;/m0./s1
InChIKey
DJWTWRDIEAJVBL-NTISSMGPSA-O
Computed Properties
Structural Parameters
Heavy atom count
29
Aromatic heavy atom count
11
Fraction Csp3
0.44
Rotatable bonds
5
H-bond acceptors
2
H-bond donors
1
Molar refractivity
99.87
TPSA
46.11
LogP / Solubility
WLOGP
6.74
MLOGP
5.96
XLogP3
6.74
Consensus LogP
6.48
Log S (ESOL)
-6.81
Class (ESOL)
Insoluble
Log S (Ali)
-8.09
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.76
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
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.65
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
-
![CAS 1788861-35-7 (9H-Fluoren-9-yl)MethOxy]Carbonyl MeDbz-OH molecular structure](data:image/svg+xml,%3Csvg%20xmlns='http://www.w3.org/2000/svg'%20viewBox='0%200%200%200'%3E%3C/svg%3E)
-
ethyl 6,6-difluoro-3-oxo-1,2,5,7-tetrahydropyrrolizine-8-carboxylate
- CAS RN: 1788873-47-1
- Product Code: starshine_CAS1788873-47-1
- Purity/Analytical method: >99.0%
-
(2,2-difluorotetrahydro-1H-pyrrolizin-7a(5H)-yl)methanol
- CAS RN: 1788873-48-2
- Product Code: SSC-079663
-
3H-Pyrrolizin-3-one, hexahydro-7a-(hydroxymethyl)-
- CAS RN: 1788873-54-0
- Product Code: starshine_CAS1788873-54-0
- Purity/Analytical method: >99.0%
-
1H-Pyrrolizine-7a(5H)-methanol, 2-fluorotetrahydro-, (2R,7aS)-rel-
- CAS RN: 1788873-66-4
- Product Code: SSC-079665
-
(3-(((tert-Butyldimethylsilyl)oxy)methyl)tetrahydro-1H-pyrrolizin-7a(5H)-yl)methanol
- CAS RN: 1788873-94-8
- Product Code: SSC-079670
![CAS 1788861-35-7 (9H-Fluoren-9-yl)MethOxy]Carbonyl MeDbz-OH molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1788861-35-7.gif)
