CAS RN: 855740-52-2
Dimethyl 4-Hydroxy-2,6-pyridinedicarboxylate Monohydrate
- Product code: SSC-194018
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: 1g
- 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 |
|---|---|---|---|---|
| 1g | ≥97% | 0 Out of Stock | Beijing | Inquiry |
855740-52-2 / dimethyl 4-oxo-1H-pyridine-2,6-dicarboxylate;hydrate
Basic Information
CAS
855740-52-2
Multi CAS
Yes
Molecular Formula
C9H11NO6
Molecular Weight
229.190000
Exact Mass
229.058637
InChI
InChI=1S/C9H9NO5.H2O/c1-14-8(12)6-3-5(11)4-7(10-6)9(13)15-2;/h3-4H,1-2H3,(H,10,11);1H2
InChIKey
VEFAAISLTBOWAY-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
2
H-bond acceptors
5
H-bond donors
1
Molar refractivity
53.36
TPSA
116.96
LogP / Solubility
WLOGP
-0.88
MLOGP
-0.77
XLogP3
-0.88
Consensus LogP
-0.84
Log S (ESOL)
-0.85
Class (ESOL)
Very soluble
Log S (Ali)
-0.81
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.66
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)
-4.74
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
