CAS RN: 2006277-26-3
2-(4-Ethoxy-3-isopropoxyphenyl)acetic Acid
- Product code: SSC-094479
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: 5g
- 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 |
|---|---|---|---|---|
| 5g | ≥95% | 0 Out of Stock | Shenzhen | Inquiry |
2006277-26-3 / 2-(4-ethoxy-3-propan-2-yloxyphenyl)acetic acid
Basic Information
CAS
2006277-26-3
Multi CAS
No
Molecular Formula
C13H18O4
Molecular Weight
238.280000
Exact Mass
238.120509
SMILES
CCOC1=C(C=C(C=C1)CC(=O)O)OC(C)C
InChI
InChI=1S/C13H18O4/c1-4-16-11-6-5-10(8-13(14)15)7-12(11)17-9(2)3/h5-7,9H,4,8H2,1-3H3,(H,14,15)
InChIKey
YMSGOQINQDTJNV-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.46
Rotatable bonds
6
H-bond acceptors
3
H-bond donors
1
Molar refractivity
64.71
TPSA
55.76
LogP / Solubility
WLOGP
2.5
MLOGP
2.2
XLogP3
2.1
Consensus LogP
2.27
Log S (ESOL)
-2.76
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.32
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4
Class (SILICOS-IT)
Slightly 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)
-2.4
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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