CAS RN: 1254472-97-3
PBI-4050 Sodium salt
Product Availability
Choose a grade to view its available package options.
6 package records0 with current stock2 grade groups
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260616 | 5mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1254472-97-3
- Purity/Analytical Methods: >99.0%
1254472-97-3 / sodium 2-(3-pentylphenyl)acetate
Basic Information
CAS
1254472-97-3
Multi CAS
No
Molecular Formula
C13H17NaO2
Molecular Weight
228.260000
Exact Mass
228.112624
SMILES
CCCCCC1=CC(=CC=C1)CC(=O)[O-].[Na+]
InChI
InChI=1S/C13H18O2.Na/c1-2-3-4-6-11-7-5-8-12(9-11)10-13(14)15;/h5,7-9H,2-4,6,10H2,1H3,(H,14,15);/q;+1/p-1
InChIKey
CNSJWSLXKSJQFE-UHFFFAOYSA-M
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.46
Rotatable bonds
6
H-bond acceptors
2
Molar refractivity
58.38
TPSA
40.13
LogP / Solubility
WLOGP
-1.28
MLOGP
-1.13
XLogP3
-1.28
Consensus LogP
-1.23
Log S (ESOL)
-0.33
Class (ESOL)
Very soluble
Log S (Ali)
-0.5
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.8
Class (SILICOS-IT)
Very 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)
-5.02
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
1.5
Safety & Transport
Pictogram(s)
Health Hazard
Signal
Warning
GHS Hazard Statements
H373 (100%): May causes damage to organs through prolonged or repeated exposure [Warning Specific target organ toxicity, repeated exposure]
Precautionary Statement Codes
P260, P319, and P501
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