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: 100g
- Available purity: ＞97%
- 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 |
|---|---|---|---|---|
| 100g | ＞97% | 0 Out of Stock | Beijing | Inquiry |
16887-79-9 / sodium pyridine-4-carboxylate
Basic Information
CAS
16887-79-9
Multi CAS
No
Molecular Formula
C6H4NNaO2
Molecular Weight
145.090000
Exact Mass
145.013973
SMILES
C1=CN=CC=C1C(=O)[O-].[Na+]
InChI
InChI=1S/C6H5NO2.Na/c8-6(9)5-1-3-7-4-2-5;/h1-4H,(H,8,9);/q;+1/p-1
InChIKey
PVXCGWNPDFFPOV-UHFFFAOYSA-M
Computed Properties
Structural Parameters
Heavy atom count
10
Aromatic heavy atom count
6
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
28.57
TPSA
53.02
LogP / Solubility
WLOGP
-3.55
MLOGP
-3.13
XLogP3
-3.55
Consensus LogP
-3.41
Log S (ESOL)
1.12
Class (ESOL)
Highly soluble
Log S (Ali)
1.81
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
2.22
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)
-6.13
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
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]
Precautionary Statement Codes
P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364
