Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 5g
- Available purity: ≥95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 5g | ≥95% | 0 Out of Stock | Beijing | Inquiry |
1413393-42-6 / (2,4-difluoro-5-formylphenyl)boronic acid
Basic Information
CAS
1413393-42-6
Multi CAS
No
Molecular Formula
C7H5BF2O3
Molecular Weight
185.920000
Exact Mass
186.029981
SMILES
B(C1=CC(=C(C=C1F)F)C=O)(O)O
InChI
InChI=1S/C7H5BF2O3/c9-6-2-7(10)5(8(12)13)1-4(6)3-11/h1-3,12-13H
InChIKey
WSZIQXVKISUBRY-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
2
Molar refractivity
41.57
TPSA
57.53
LogP / Solubility
WLOGP
-0.54
MLOGP
-0.48
XLogP3
-0.54
Consensus LogP
-0.52
Log S (ESOL)
-0.86
Class (ESOL)
Very soluble
Log S (Ali)
-0.69
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.66
Class (SILICOS-IT)
Very soluble
ADME
GI absorption
Low
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)
-4.24
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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