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: ≥98%
- 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 | ≥98% | 0 Out of Stock | Shanghai | Inquiry |
13475-17-7 / ethyl 2-(4-acetamidophenyl)acetate
Basic Information
CAS
13475-17-7
Multi CAS
No
Molecular Formula
C12H15NO3
Molecular Weight
221.250000
Exact Mass
221.105193
SMILES
CCOC(=O)CC1=CC=C(C=C1)NC(=O)C
InChI
InChI=1S/C12H15NO3/c1-3-16-12(15)8-10-4-6-11(7-5-10)13-9(2)14/h4-7H,3,8H2,1-2H3,(H,13,14)
InChIKey
OOLUNZSKHFNSCD-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
1
Molar refractivity
61.08
TPSA
55.4
LogP / Solubility
WLOGP
1.75
MLOGP
1.54
XLogP3
1.5
Consensus LogP
1.6
Log S (ESOL)
-2.33
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.64
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.03
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)
-2.83
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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