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: 25g
- 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 |
|---|---|---|---|---|
| 25g | ≥98% | 0 Out of Stock | Shanghai | Inquiry |
2493-84-7 / 4-octoxybenzoic acid
Basic Information
CAS
2493-84-7
Multi CAS
No
Molecular Formula
C15H22O3
Molecular Weight
250.330000
Exact Mass
250.156895
InChI
InChI=1S/C15H22O3/c1-2-3-4-5-6-7-12-18-14-10-8-13(9-11-14)15(16)17/h8-11H,2-7,12H2,1H3,(H,16,17)
InChIKey
IALWCYFULVHLEC-UHFFFAOYSA-N
Physical Properties
Melting Point
226 °F (Turbid) (NTP, 1992)
Physical Description
P-n-octyloxybenzoic acid is a white powder. (NTP, 1992)
State
Solid
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.53
Rotatable bonds
9
H-bond acceptors
2
H-bond donors
1
Molar refractivity
72.27
TPSA
46.53
LogP / Solubility
WLOGP
4.12
MLOGP
3.64
XLogP3
5
Consensus LogP
4.25
Log S (ESOL)
-3.64
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.59
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.79
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.32
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
1.5
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- CAS RN: 21643-38-9
- Product Code: ICTH0829
- Purity/Analytical method: >98.0%(GC)(T)
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