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: 0.25g, 1g, 0.1g, 5g, 10g
- Available purity: ≥95%
- Inventory rows with stock: 2
- 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 |
|---|---|---|---|---|
| 0.25g | ≥95% | 1 In Stock | Shenzhen | Inquiry |
| 1g | ≥95% | 1 In Stock | Shanghai | Inquiry |
| 0.1g | ≥95% | 0 Out of Stock | Shenzhen | Inquiry |
| 5g | ≥95% | 0 Out of Stock | Beijing | Inquiry |
| 10g | ≥95% | 0 Out of Stock | Shanghai | Inquiry |
1890954-24-1 / 2,6-difluoro-3,5-dimethoxybenzaldehyde
Basic Information
CAS
1890954-24-1
Multi CAS
No
Molecular Formula
C9H8F2O3
Molecular Weight
202.150000
Exact Mass
202.044150
SMILES
COC1=CC(=C(C(=C1F)C=O)F)OC
InChI
InChI=1S/C9H8F2O3/c1-13-6-3-7(14-2)9(11)5(4-12)8(6)10/h3-4H,1-2H3
InChIKey
FVICXVMCYMYWTM-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
3
H-bond acceptors
3
Molar refractivity
44.85
TPSA
35.53
LogP / Solubility
WLOGP
1.79
MLOGP
1.58
XLogP3
1.5
Consensus LogP
1.62
Log S (ESOL)
-2.34
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.51
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.82
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)
-2.68
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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