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 |
177429-27-5 / ethyl 3-hydroxy-4-phenylmethoxybenzoate
Basic Information
CAS
177429-27-5
Multi CAS
No
Molecular Formula
C16H16O4
Molecular Weight
272.290000
Exact Mass
272.104859
SMILES
CCOC(=O)C1=CC(=C(C=C1)OCC2=CC=CC=C2)O
InChI
InChI=1S/C16H16O4/c1-2-19-16(18)13-8-9-15(14(17)10-13)20-11-12-6-4-3-5-7-12/h3-10,17H,2,11H2,1H3
InChIKey
FAENFNUEKOZHCS-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
12
Fraction Csp3
0.19
Rotatable bonds
5
H-bond acceptors
4
H-bond donors
1
Molar refractivity
74.84
TPSA
55.76
LogP / Solubility
WLOGP
3.15
MLOGP
2.78
XLogP3
3.3
Consensus LogP
3.08
Log S (ESOL)
-3.63
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.07
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.64
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.15
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
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