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, 5g, 1g, 10g
- Available purity: >97%
- Inventory rows with stock: 5
- 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% | 2 In Stock | Hong Kong | Inquiry |
| 0.25g | >97% | 2 In Stock | Shenzhen | Inquiry |
| 5g | >97% | 2 In Stock | Shenzhen | Inquiry |
| 1g | >97% | 1 In Stock | Shanghai | Inquiry |
| 10g | >97% | 1 In Stock | Hong Kong | Inquiry |
219685-84-4 / methyl 2,3-difluoro-4-hydroxybenzoate
Basic Information
CAS
219685-84-4
Multi CAS
No
Molecular Formula
C8H6F2O3
Molecular Weight
188.130000
Exact Mass
188.028500
SMILES
COC(=O)C1=C(C(=C(C=C1)O)F)F
InChI
InChI=1S/C8H6F2O3/c1-13-8(12)4-2-3-5(11)7(10)6(4)9/h2-3,11H,1H3
InChIKey
ZHLFIRVEFRQYRB-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
39.36
TPSA
46.53
LogP / Solubility
WLOGP
1.46
MLOGP
1.28
XLogP3
1.6
Consensus LogP
1.45
Log S (ESOL)
-2.2
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.15
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.21
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)
-2.83
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 219690-93-4 β-D-Glucopyranoside, (3β,4β,16α)-16,23,28-trihydroxyoleana-11,13(18)-dien-3-yl O-6-deoxy-α-L-mannopyranosyl-(1→4)-O-[β-D-glucopyranosyl-(1→6)]- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/219690-93-4.gif)
