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 |
20921-17-9 / ethyl 4-(2-hydroxyphenyl)butanoate
Basic Information
CAS
20921-17-9
Multi CAS
No
Molecular Formula
C12H16O3
Molecular Weight
208.250000
Exact Mass
208.109944
SMILES
CCOC(=O)CCCC1=CC=CC=C1O
InChI
InChI=1S/C12H16O3/c1-2-15-12(14)9-5-7-10-6-3-4-8-11(10)13/h3-4,6,8,13H,2,5,7,9H2,1H3
InChIKey
PMAGNPUYRNUCQU-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.42
Rotatable bonds
5
H-bond acceptors
3
H-bond donors
1
Molar refractivity
57.68
TPSA
46.53
LogP / Solubility
WLOGP
2.28
MLOGP
2.01
XLogP3
2.4
Consensus LogP
2.23
Log S (ESOL)
-2.53
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.91
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.5
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)
-2.37
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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