![CAS 866113-94-2 4,4′-Bipyridinium, 1,1′-bis[(4-carboxyphenyl)methyl]-, chloride (1:2) molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/866113-94-2.gif)
CAS RN: 866113-94-2
4,4′-Bipyridinium, 1,1′-bis[(4-carboxyphenyl)methyl]-, chloride (1:2)
Product Availability
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1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20260525 | 100mg / 250mg / 1g / 5g | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS866113-94-2
- Purity/Analytical Methods: >99.0%
866113-94-2 / 4-[[4-[1-[(4-carboxyphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzoic acid dichloride
Basic Information
CAS
866113-94-2
Multi CAS
No
Molecular Formula
C26H22CL2N2O4
Molecular Weight
497.400000
Exact Mass
496.095663
InChI
InChI=1S/C26H20N2O4.2ClH/c29-25(30)23-5-1-19(2-6-23)17-27-13-9-21(10-14-27)22-11-15-28(16-12-22)18-20-3-7-24(8-4-20)26(31)32;;/h1-16H,17-18H2;2*1H
InChIKey
SXVVIUGGKBRLKF-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
34
Aromatic heavy atom count
24
Fraction Csp3
0.08
Rotatable bonds
7
H-bond acceptors
2
H-bond donors
2
Molar refractivity
117.27
TPSA
82.36
LogP / Solubility
WLOGP
-2.57
MLOGP
-2.23
XLogP3
-2.57
Consensus LogP
-2.46
Log S (ESOL)
-1.36
Class (ESOL)
Soluble
Log S (Ali)
-1.78
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.6
Class (SILICOS-IT)
Soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-7.58
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3
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