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: 10g
- Available purity: ≥97%
- 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 |
|---|---|---|---|---|
| 10g | ≥97% | 0 Out of Stock | Shenzhen | Inquiry |
458-46-8 / 3-(3-fluorophenyl)prop-2-enoic acid
Basic Information
CAS
458-46-8
Multi CAS
Yes
Molecular Formula
C9FH7O2
Molecular Weight
166.150000
Exact Mass
166.043008
InChI
InChI=1S/C9H7FO2/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6H,(H,11,12)
InChIKey
RTSIUKMGSDOSTI-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Rotatable bonds
2
H-bond acceptors
1
H-bond donors
1
Molar refractivity
43.07
TPSA
37.3
LogP / Solubility
WLOGP
1.92
MLOGP
1.69
XLogP3
2
Consensus LogP
1.87
Log S (ESOL)
-2.32
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.31
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.58
Class (SILICOS-IT)
Moderately 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
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
