![CAS 1630817-29-6 1-[(R)-2-Hydroxy-1-phenylethyl]-3-(3,5-dimethylphenyl)-4,5-dihydro-1H-imidazolium Hexafluorophosphate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1630817-29-6.gif)
CAS RN: 1630817-29-6
1-[(R)-2-Hydroxy-1-phenylethyl]-3-(3,5-dimethylphenyl)-4,5-dihydro-1H-imidazolium Hexafluorophosphate
Product Availability
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2 package records0 with current stock2 grade groups
- Product code: starshine_CAS1630817-29-6
- Purity/Analytical Methods: >99.0%
1630817-29-6 / (2R)-2-[3-(3,5-dimethylphenyl)-4,5-dihydroimidazol-1-ium-1-yl]-2-phenylethanol hexafluorophosphate
Basic Information
CAS
1630817-29-6
Multi CAS
No
Molecular Formula
C19H23F6N2OP
Molecular Weight
440.400000
Exact Mass
440.145219
SMILES
CC1=CC(=CC(=C1)N2CC[N+](=C2)[C@@H](CO)C3=CC=CC=C3)C.F[P-](F)(F)(F)(F)F
InChI
InChI=1S/C19H23N2O.F6P/c1-15-10-16(2)12-18(11-15)20-8-9-21(14-20)19(13-22)17-6-4-3-5-7-17;1-7(2,3,4,5)6/h3-7,10-12,14,19,22H,8-9,13H2,1-2H3;/q+1;-1/t19-;/m0./s1
InChIKey
SRCFOHYBFSNIPW-FYZYNONXSA-N
Computed Properties
Structural Parameters
Heavy atom count
29
Aromatic heavy atom count
12
Fraction Csp3
0.32
Rotatable bonds
4
H-bond acceptors
2
H-bond donors
1
Molar refractivity
104.29
TPSA
26.48
LogP / Solubility
WLOGP
6.28
MLOGP
5.56
XLogP3
6.28
Consensus LogP
6.04
Log S (ESOL)
-6.57
Class (ESOL)
Insoluble
Log S (Ali)
-7.71
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.21
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)
-0.95
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
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