![CAS 2254325-49-8 (2S,3S)-6-Mesityl-2,3-diphenyl-2,3-dihydroimidazo[1,2-c]quinazolin-6-ium tetrafluoroborate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2254325-49-8.gif)
CAS RN: 2254325-49-8
(2S,3S)-6-Mesityl-2,3-diphenyl-2,3-dihydroimidazo[1,2-c]quinazolin-6-ium tetrafluoroborate
Product Availability
Choose a grade to view its available package options.
3 package records2 with current stock1 grade group
- Product code: starshine_CAS2254325-49-8
- Purity/Analytical Methods: >99.0%
2254325-49-8 / (2S,3S)-2,3-diphenyl-6-(2,4,6-trimethylphenyl)-2,3-dihydroimidazo[1,2-c]quinazolin-4-ium tetrafluoroborate
Basic Information
CAS
2254325-49-8
Multi CAS
No
Molecular Formula
C31H28BF4N3
Molecular Weight
529.400000
Exact Mass
529.231241
SMILES
[B-](F)(F)(F)F.CC1=CC(=C(C(=C1)C)N2C=[N+]3[C@H]([C@@H](N=C3C4=CC=CC=C42)C5=CC=CC=C5)C6=CC=CC=C6)C
InChI
InChI=1S/C31H28N3.BF4/c1-21-18-22(2)29(23(3)19-21)33-20-34-30(25-14-8-5-9-15-25)28(24-12-6-4-7-13-24)32-31(34)26-16-10-11-17-27(26)33;2-1(3,4)5/h4-20,28,30H,1-3H3;/q+1;-1/t28-,30-;/m0./s1
InChIKey
OMCWIJOQCQLKEZ-OLODFECESA-N
Computed Properties
Structural Parameters
Heavy atom count
39
Aromatic heavy atom count
24
Fraction Csp3
0.16
Rotatable bonds
3
H-bond acceptors
2
Molar refractivity
150.65
TPSA
18.61
LogP / Solubility
WLOGP
8.35
MLOGP
7.39
XLogP3
8.35
Consensus LogP
8.03
Log S (ESOL)
-8.64
Class (ESOL)
Insoluble
Log S (Ali)
-9.93
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.39
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.02
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
6.5
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