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 | Shanghai | Inquiry |
25491-47-8 / ethyl 2-benzoyl-3-methylbutanoate
Basic Information
CAS
25491-47-8
Multi CAS
No
Molecular Formula
C14H18O3
Molecular Weight
234.290000
Exact Mass
234.125594
SMILES
CCOC(=O)C(C(C)C)C(=O)C1=CC=CC=C1
InChI
InChI=1S/C14H18O3/c1-4-17-14(16)12(10(2)3)13(15)11-8-6-5-7-9-11/h5-10,12H,4H2,1-3H3
InChIKey
MYNNDDSZHBOSOL-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.43
Rotatable bonds
5
H-bond acceptors
3
Molar refractivity
65.73
TPSA
43.37
LogP / Solubility
WLOGP
2.7
MLOGP
2.38
XLogP3
3.4
Consensus LogP
2.83
Log S (ESOL)
-2.93
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.43
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.03
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)
-2.23
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
2
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