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: 2
- 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 | ≥97% | 1 In Stock | Shenzhen | Inquiry |
| 1g | ≥97% | 1 In Stock | Hong Kong | Inquiry |
| 5g | ≥97% | 0 Out of Stock | Shenzhen | Inquiry |
| 10g | ≥97% | 0 Out of Stock | Shanghai | Inquiry |
| 25g | ≥97% | 0 Out of Stock | Shanghai | Inquiry |
717-94-2 / 3-(3,4-dimethoxyphenyl)propanoic acid
Basic Information
CAS
717-94-2
Multi CAS
Yes
Molecular Formula
C11H14O4
Molecular Weight
210.230000
Exact Mass
210.089209
InChI
InChI=1S/C11H14O4/c1-14-9-5-3-8(4-6-11(12)13)7-10(9)15-2/h3,5,7H,4,6H2,1-2H3,(H,12,13)
InChIKey
LHHKQWQTBCTDQM-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
5
H-bond acceptors
3
H-bond donors
1
Molar refractivity
55.5
TPSA
55.76
LogP / Solubility
WLOGP
1.72
MLOGP
1.52
XLogP3
1.2
Consensus LogP
1.48
Log S (ESOL)
-2.19
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.53
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.05
Class (SILICOS-IT)
Poorly 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)
-2.78
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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