CAS RN: 871329-84-9
3-Carboxy-5-fluorophenylboronic Acid (contains varying amounts of Anhydride)
- Product code: SSC-196733
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: ≥98%
- 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 | ≥98% | 0 Out of Stock | Beijing | Inquiry |
871329-84-9 / 3-borono-5-fluorobenzoic acid
Basic Information
CAS
871329-84-9
Multi CAS
No
Molecular Formula
BC7FH6O4
Molecular Weight
183.930000
Exact Mass
184.034317
InChI
InChI=1S/C7H6BFO4/c9-6-2-4(7(10)11)1-5(3-6)8(12)13/h1-3,12-13H,(H,10,11)
InChIKey
APHPXZJIUTVQNC-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
3
Molar refractivity
43.18
TPSA
77.76
LogP / Solubility
WLOGP
-0.8
MLOGP
-0.7
XLogP3
-0.8
Consensus LogP
-0.77
Log S (ESOL)
-0.69
Class (ESOL)
Very soluble
Log S (Ali)
-0.49
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.43
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)
-4.41
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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