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 | Shanghai | Inquiry |
326-78-3 / 3-fluoro-4-octoxybenzoic acid
Basic Information
CAS
326-78-3
Multi CAS
No
Molecular Formula
C15FH21O3
Molecular Weight
268.320000
Exact Mass
268.147473
InChI
InChI=1S/C15H21FO3/c1-2-3-4-5-6-7-10-19-14-9-8-12(15(17)18)11-13(14)16/h8-9,11H,2-7,10H2,1H3,(H,17,18)
InChIKey
SQVFTDZEUGEJTQ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.53
Rotatable bonds
9
H-bond acceptors
2
H-bond donors
1
Molar refractivity
72.23
TPSA
46.53
LogP / Solubility
WLOGP
4.26
MLOGP
3.76
XLogP3
4.9
Consensus LogP
4.31
Log S (ESOL)
-3.83
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.84
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.02
Class (SILICOS-IT)
Insoluble
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)
-1.33
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: 38350-87-7
- Product Code: ICTH0774
- Purity/Analytical method: >95.0%(GC)(T)
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