Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 25g
- Available purity: ≥95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 25g | ≥95% | 0 Out of Stock | Beijing | Inquiry |
17273-79-9 / sodium naphthalene-2-carboxylate
Basic Information
CAS
17273-79-9
Multi CAS
No
Molecular Formula
C11H7NaO2
Molecular Weight
194.160000
Exact Mass
194.034374
SMILES
C1=CC=C2C=C(C=CC2=C1)C(=O)[O-].[Na+]
InChI
InChI=1S/C11H8O2.Na/c12-11(13)10-6-5-8-3-1-2-4-9(8)7-10;/h1-7H,(H,12,13);/q;+1/p-1
InChIKey
WUJXROKYJRAVIO-UHFFFAOYSA-M
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
10
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
48.28
TPSA
40.13
LogP / Solubility
WLOGP
-1.79
MLOGP
-1.58
XLogP3
-1.79
Consensus LogP
-1.72
Log S (ESOL)
-0.38
Class (ESOL)
Very soluble
Log S (Ali)
0.14
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
0.45
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)
-5.18
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
