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: 5g
- 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 |
|---|---|---|---|---|
| 5g | ＞95% | 0 Out of Stock | Shenzhen | Inquiry |
70145-54-9 / sodium (5-hydroxy-4-oxopyran-2-yl)methanolate
Basic Information
CAS
70145-54-9
Multi CAS
Yes
Molecular Formula
C6H5NAO4
Molecular Weight
164.090000
Exact Mass
164.008553
InChI
InChI=1S/C6H5O4.Na/c7-2-4-1-5(8)6(9)3-10-4;/h1,3,9H,2H2;/q-1;+1
InChIKey
XDGSAVMIBSOBNL-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.17
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
1
Molar refractivity
30.35
TPSA
73.5
LogP / Solubility
WLOGP
-3.79
MLOGP
-3.34
XLogP3
-3.79
Consensus LogP
-3.64
Log S (ESOL)
1.19
Class (ESOL)
Highly soluble
Log S (Ali)
1.83
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
2.3
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)
-6.41
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
