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: 1g, 0.1g, 0.25g, 5g, 10g
- Available purity: ≥95%
- Inventory rows with stock: 3
- 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 |
|---|---|---|---|---|
| 1g | ≥95% | 2 In Stock | Hong Kong | Inquiry |
| 0.1g | ≥95% | 1 In Stock | Beijing | Inquiry |
| 0.25g | ≥95% | 1 In Stock | Hong Kong | Inquiry |
| 5g | ≥95% | 0 Out of Stock | Shenzhen | Inquiry |
| 10g | ≥95% | 0 Out of Stock | Hong Kong | Inquiry |
219519-77-4 / 3-cyano-2-fluorobenzoic acid
Basic Information
CAS
219519-77-4
Multi CAS
No
Molecular Formula
C8H4FNO2
Molecular Weight
165.120000
Exact Mass
165.022607
SMILES
C1=CC(=C(C(=C1)C(=O)O)F)C#N
InChI
InChI=1S/C8H4FNO2/c9-7-5(4-10)2-1-3-6(7)8(11)12/h1-3H,(H,11,12)
InChIKey
MTYFJFMXUMMQDL-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
38.07
TPSA
61.09
LogP / Solubility
WLOGP
1.4
MLOGP
1.22
XLogP3
1.3
Consensus LogP
1.31
Log S (ESOL)
-2.05
Class (ESOL)
Moderately soluble
Log S (Ali)
-1.92
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.01
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)
-2.74
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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