CAS RN: 144693-65-2
4-ETHYNYLBENZOIC ACID SODIUM SALT
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.20260623 | 250mg / 1g / 5g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS144693-65-2
- Purity/Analytical Methods: >99.0%
144693-65-2 / sodium 4-ethynylbenzoate
Basic Information
CAS
144693-65-2
Multi CAS
No
Molecular Formula
C9H5NaO2
Molecular Weight
168.120000
Exact Mass
168.018724
SMILES
C#CC1=CC=C(C=C1)C(=O)[O-].[Na+]
InChI
InChI=1S/C9H6O2.Na/c1-2-7-3-5-8(6-4-7)9(10)11;/h1,3-6H,(H,10,11);/q;+1/p-1
InChIKey
VXBLAFDQGACQAR-UHFFFAOYSA-M
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
38.71
TPSA
40.13
LogP / Solubility
WLOGP
-2.96
MLOGP
-2.61
XLogP3
-2.96
Consensus LogP
-2.84
Log S (ESOL)
0.68
Class (ESOL)
Highly soluble
Log S (Ali)
1.2
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
1.59
Class (SILICOS-IT)
Highly 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)
-5.85
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
1.5
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
P264+P265, P280, P305+P351+P338, and P337+P317
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