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
- Available purity: >98%
- Inventory rows with stock: 10
- 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 | -- | 5 In Stock | Shenzhen | Inquiry |
| 5g | >98% | 5 In Stock | Shenzhen | Inquiry |
| 10g | -- | 5 In Stock | Beijing | Inquiry |
| 10g | >98% | 5 In Stock | Beijing | Inquiry |
| 25g | -- | 5 In Stock | Hong Kong | Inquiry |
| 25g | >98% | 5 In Stock | Shenzhen | Inquiry |
| 100g | -- | 4 In Stock | Shenzhen | Inquiry |
| 100g | >98% | 4 In Stock | Shenzhen | Inquiry |
| 1g | -- | 2 In Stock | Shenzhen | Inquiry |
| 1g | >98% | 2 In Stock | Shanghai | Inquiry |
214822-96-5 / methyl 4-fluoro-3-hydroxybenzoate
Basic Information
CAS
214822-96-5
Multi CAS
No
Molecular Formula
C8H7FO3
Molecular Weight
170.140000
Exact Mass
170.037922
SMILES
COC(=O)C1=CC(=C(C=C1)F)O
InChI
InChI=1S/C8H7FO3/c1-12-8(11)5-2-3-6(9)7(10)4-5/h2-4,10H,1H3
InChIKey
CUGWNEOTLGLGDG-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
3
H-bond donors
1
Molar refractivity
39.4
TPSA
46.53
LogP / Solubility
WLOGP
1.32
MLOGP
1.16
XLogP3
1.5
Consensus LogP
1.33
Log S (ESOL)
-2.03
Class (ESOL)
Moderately soluble
Log S (Ali)
-1.91
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.98
Class (SILICOS-IT)
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)
-2.82
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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- CAS RN: 571-55-1
- Product Code: SSC-165190
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