![CAS 1615235-54-5 Pyridinium, 3,5-dicarboxy-1-[(4-carboxyphenyl)methyl]-, bromide (1:1) molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1615235-54-5.gif)
CAS RN: 1615235-54-5
Pyridinium, 3,5-dicarboxy-1-[(4-carboxyphenyl)methyl]-, bromide (1:1)
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250915 | 100mg / 250mg / 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1615235-54-5
- Purity/Analytical Methods: >99.0%
1615235-54-5 / 1-[(4-carboxyphenyl)methyl]pyridin-1-ium-3,5-dicarboxylic acid bromide
Basic Information
CAS
1615235-54-5
Multi CAS
No
Molecular Formula
C15H12BrNO6
Molecular Weight
382.160000
Exact Mass
380.984800
SMILES
C1=CC(=CC=C1C[N+]2=CC(=CC(=C2)C(=O)O)C(=O)O)C(=O)O.[Br-]
InChI
InChI=1S/C15H11NO6.BrH/c17-13(18)10-3-1-9(2-4-10)6-16-7-11(14(19)20)5-12(8-16)15(21)22;/h1-5,7-8H,6H2,(H2-,17,18,19,20,21,22);1H
InChIKey
VKIKQKUIYXJXLJ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
12
Fraction Csp3
0.07
Rotatable bonds
5
H-bond acceptors
3
H-bond donors
3
Molar refractivity
73.06
TPSA
115.78
LogP / Solubility
WLOGP
-1.88
MLOGP
-1.63
XLogP3
-1.88
Consensus LogP
-1.8
Log S (ESOL)
-1.08
Class (ESOL)
Soluble
Log S (Ali)
-1.34
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.18
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)
-6.39
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
2.5
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