CAS RN: 60095-55-8
4,4′-Bipyridinium, 1,1′-bis(4-bromophenyl)-, chloride (1:2)
Product Availability
Choose a grade to view its available package options.
4 package records3 with current stock1 grade group
- Product code: starshine_CAS60095-55-8
- Purity/Analytical Methods: >99.0%
60095-55-8 / 1-(4-bromophenyl)-4-[1-(4-bromophenyl)pyridin-1-ium-4-yl]pyridin-1-ium dichloride
Basic Information
CAS
60095-55-8
Multi CAS
No
Molecular Formula
C22H16BR2CL2N2
Molecular Weight
539.100000
Exact Mass
537.903680
InChI
InChI=1S/C22H16Br2N2.2ClH/c23-19-1-5-21(6-2-19)25-13-9-17(10-14-25)18-11-15-26(16-12-18)22-7-3-20(24)4-8-22;;/h1-16H;2*1H/q+2;;/p-2
InChIKey
SZZVFLMEAPHGOA-UHFFFAOYSA-L
Computed Properties
Structural Parameters
Heavy atom count
28
Aromatic heavy atom count
24
Rotatable bonds
3
H-bond acceptors
2
Molar refractivity
110.34
TPSA
7.76
LogP / Solubility
WLOGP
-0.56
MLOGP
-0.45
XLogP3
-0.56
Consensus LogP
-0.52
Log S (ESOL)
-3.27
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.58
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.06
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
Low
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-6.41
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3
Customers Also Viewed
-
-
2,4-Pentadienoic acid, 5-(1-hydroxy-2,6,6-triMethyl-4-oxo-2-cyclohexen-1-yl)-3-Methyl-, Methyl ester, [S-(Z,E)]-
- CAS RN: 60102-39-8
- Product Code: SSC-168685
-
-
-
BOC-D-LEU-OSU
- CAS RN: 60111-76-4
- Product Code: starshine_CAS60111-76-4
- Purity/Analytical method: >99.0%
-
S-2-NITROPHENYL-L-CYSTEINE
- CAS RN: 60115-45-9
- Product Code: starshine_CAS60115-45-9
- Purity/Analytical method: >99.0%
![CAS 60102-39-8 2,4-Pentadienoic acid, 5-(1-hydroxy-2,6,6-triMethyl-4-oxo-2-cyclohexen-1-yl)-3-Methyl-, Methyl ester, [S-(Z,E)]- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/60102-39-8.gif)
