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: 0.1g, 0.25g, 1g, 5g, 10g, 25g
- Available purity: >97%
- 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 |
|---|---|---|---|---|
| 0.1g | >97% | 3 In Stock | Shanghai | Inquiry |
| 0.25g | >97% | 3 In Stock | Hong Kong | Inquiry |
| 1g | >97% | 3 In Stock | Shanghai | Inquiry |
| 5g | >97% | 3 In Stock | Shenzhen | Inquiry |
| 10g | >97% | 3 In Stock | Shenzhen | Inquiry |
| 25g | >97% | 3 In Stock | Beijing | Inquiry |
57381-36-9 / methyl 5-chloro-2-fluorobenzoate
Basic Information
CAS
57381-36-9
Multi CAS
No
Molecular Formula
C8H6CLFO2
Molecular Weight
188.580000
Exact Mass
188.004035
InChI
InChI=1S/C8H6ClFO2/c1-12-8(11)6-4-5(9)2-3-7(6)10/h2-4H,1H3
InChIKey
NFYVEESAHPQMJI-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
42.75
TPSA
26.3
LogP / Solubility
WLOGP
2.27
MLOGP
1.99
XLogP3
3.5
Consensus LogP
2.59
Log S (ESOL)
-2.74
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.74
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.89
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)
-2.26
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
