Verified Factory Data
Supply Overview & Packaging Options
Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.
- Pack sizes on record: 5g, 10g, 25g, 100g, 1g, 500g
- Available purity: >98%
- Inventory rows with stock: 6
- Bulk packaging: confirmed by inquiry
Available Pack Sizes & Stock
Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 5g | >98% | 5 In Stock | Shenzhen | Inquiry |
| 10g | >98% | 5 In Stock | Shanghai | Inquiry |
| 25g | >98% | 5 In Stock | Hong Kong | Inquiry |
| 100g | >98% | 5 In Stock | Shenzhen | Inquiry |
| 1g | >98% | 4 In Stock | Shanghai | Inquiry |
| 500g | >98% | 1 In Stock | Hong Kong | Inquiry |
459-31-4 / 3-(4-fluorophenyl)propanoic acid
Basic Information
CAS
459-31-4
Multi CAS
No
Molecular Formula
C9FH9O2
Molecular Weight
168.160000
Exact Mass
168.058658
InChI
InChI=1S/C9H9FO2/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-2,4-5H,3,6H2,(H,11,12)
InChIKey
ZMKXWDPUXLPHCA-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
3
H-bond acceptors
1
H-bond donors
1
Molar refractivity
42.36
TPSA
37.3
LogP / Solubility
WLOGP
1.84
MLOGP
1.62
XLogP3
1.6
Consensus LogP
1.69
Log S (ESOL)
-2.22
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.27
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.64
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)
-2.44
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
