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: 0.25g, 1g, 5g, 10g, 25g
- Available purity: >97%
- Inventory rows with stock: 10
- 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 |
|---|---|---|---|---|
| 0.25g | -- | 2 In Stock | Shenzhen | Inquiry |
| 0.25g | >97% | 2 In Stock | Hong Kong | Inquiry |
| 1g | -- | 2 In Stock | Shenzhen | Inquiry |
| 1g | >97% | 2 In Stock | Shenzhen | Inquiry |
| 5g | -- | 2 In Stock | Shenzhen | Inquiry |
| 5g | >97% | 2 In Stock | Shanghai | Inquiry |
| 10g | -- | 2 In Stock | Shenzhen | Inquiry |
| 10g | >97% | 2 In Stock | Hong Kong | Inquiry |
| 25g | -- | 2 In Stock | Shanghai | Inquiry |
| 25g | >97% | 2 In Stock | Shanghai | Inquiry |
20319-44-2 / dimethyl 5-methoxybenzene-1,3-dicarboxylate
Basic Information
CAS
20319-44-2
Multi CAS
No
Molecular Formula
C11H12O5
Molecular Weight
224.210000
Exact Mass
224.068473
SMILES
COC1=CC(=CC(=C1)C(=O)OC)C(=O)OC
InChI
InChI=1S/C11H12O5/c1-14-9-5-7(10(12)15-2)4-8(6-9)11(13)16-3/h4-6H,1-3H3
InChIKey
XZWYGKPSIBDYDY-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.27
Rotatable bonds
3
H-bond acceptors
5
Molar refractivity
55.67
TPSA
61.83
LogP / Solubility
WLOGP
1.27
MLOGP
1.12
XLogP3
1.6
Consensus LogP
1.33
Log S (ESOL)
-2.11
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.31
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.53
Class (SILICOS-IT)
Moderately 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)
-3.19
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P264+P265, P280, P305+P351+P338, and P337+P317
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