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: ≥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 |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Shenzhen | Inquiry |
7706-67-4 / 3-(2,4-dimethoxyphenyl)but-2-enoic acid
Basic Information
CAS
7706-67-4
Multi CAS
Yes
Molecular Formula
C12H14O4
Molecular Weight
222.240000
Exact Mass
222.089209
InChI
InChI=1S/C12H14O4/c1-8(6-12(13)14)10-5-4-9(15-2)7-11(10)16-3/h4-7H,1-3H3,(H,13,14)
InChIKey
VNLOISSPTMDCIF-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
1
Molar refractivity
60.83
TPSA
55.76
LogP / Solubility
WLOGP
2.19
MLOGP
1.93
XLogP3
2.4
Consensus LogP
2.17
Log S (ESOL)
-2.61
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.96
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.4
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)
-2.52
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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- CAS RN: 304-06-3
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- Purity/Analytical method: >98.0%(T)
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