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 | Hong Kong | Inquiry |
120-13-8 / 2-(4-ethoxy-3-methoxyphenyl)acetic acid
4-Ethoxy-3-methoxyphenylacetic acid | Benzeneacetic acid, 4-ethoxy-3-methoxy- | EINECS 204-372-7
Basic Information
CAS
120-13-8
Multi CAS
Yes
Molecular Formula
C11H14O4
Molecular Weight
210.230000
Exact Mass
210.089209
SMILES
CCOC1=C(C=C(C=C1)CC(=O)O)OC
InChI
InChI=1S/C11H14O4/c1-3-15-9-5-4-8(7-11(12)13)6-10(9)14-2/h4-6H,3,7H2,1-2H3,(H,12,13)
InChIKey
XVNXRPVJRCYHEW-UHFFFAOYSA-N
Synonyms
4-Ethoxy-3-methoxyphenylacetic acid
Benzeneacetic acid, 4-ethoxy-3-methoxy-
EINECS 204-372-7
DTXSID6074467
NSC 62696
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
1.6
Consensus LogP
1.61
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
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P264, P264+P265, P270, P280, P301+P317, P305+P351+P338, P330, P337+P317, and P501
