CAS RN: 731826-96-3
3-ETHOXY-4-(2-OXO-2-PIPERIDIN-1-YLETHOXY)BENZOIC ACID
- Product code: SSC-182649
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 | Shenzhen | Inquiry |
731826-96-3 / 3-ethoxy-4-(2-oxo-2-piperidin-1-ylethoxy)benzoic acid
Basic Information
CAS
731826-96-3
Multi CAS
No
Molecular Formula
C16H21NO5
Molecular Weight
307.340000
Exact Mass
307.141973
InChI
InChI=1S/C16H21NO5/c1-2-21-14-10-12(16(19)20)6-7-13(14)22-11-15(18)17-8-4-3-5-9-17/h6-7,10H,2-5,8-9,11H2,1H3,(H,19,20)
InChIKey
ZQQRFYQNXBKLEZ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
6
H-bond acceptors
4
H-bond donors
1
Molar refractivity
80.5
TPSA
76.07
LogP / Solubility
WLOGP
2.17
MLOGP
1.93
XLogP3
2.4
Consensus LogP
2.17
Log S (ESOL)
-2.92
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.65
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.18
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.05
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5
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