Verified Factory Data
Supply Overview & Packaging Options
Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.
- Pack sizes on record: 10g, 5g, 1g, 25g, 100g
- Available purity: >98%
- Inventory rows with stock: 3
- Bulk packaging: confirmed by inquiry
Available Pack Sizes & Stock
Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 10g | >98% | 4 In Stock | Shanghai | Inquiry |
| 5g | >98% | 3 In Stock | Shanghai | Inquiry |
| 1g | >98% | 1 In Stock | Shenzhen | Inquiry |
| 25g | >98% | 0 Out of Stock | Hong Kong | Inquiry |
| 100g | >98% | 0 Out of Stock | Hong Kong | Inquiry |
4591-55-3 / dimethyl pyridine-3,5-dicarboxylate
Basic Information
CAS
4591-55-3
Multi CAS
No
Molecular Formula
C9H9NO4
Molecular Weight
195.170000
Exact Mass
195.053158
InChI
InChI=1S/C9H9NO4/c1-13-8(11)6-3-7(5-10-4-6)9(12)14-2/h3-5H,1-2H3
InChIKey
HDTNLHHNQYBOHJ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
2
H-bond acceptors
5
Molar refractivity
46.92
TPSA
65.49
LogP / Solubility
WLOGP
0.65
MLOGP
0.58
XLogP3
0.6
Consensus LogP
0.61
Log S (ESOL)
-1.65
Class (ESOL)
Soluble
Log S (Ali)
-1.63
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.71
Class (SILICOS-IT)
Soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.45
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
