CAS RN: 1312693-57-4
(1-(Difluoromethyl)-1H-pyrazol-4-yl)boronic acid
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250508 | 100mg / 250mg / 1g / 5g | Out of stock | 8-10 business days | Inquiry |
- Product code: SSC-038020
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: 1g
- Available purity: ＞97%
- 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 |
|---|---|---|---|---|
| 1g | ＞97% | 0 Out of Stock | Shanghai | Inquiry |
1312693-57-4 / [1-(difluoromethyl)pyrazol-4-yl]boronic acid
Basic Information
CAS
1312693-57-4
Multi CAS
No
Molecular Formula
C4H5BF2N2O2
Molecular Weight
161.910000
Exact Mass
162.041214
SMILES
B(C1=CN(N=C1)C(F)F)(O)O
InChI
InChI=1S/C4H5BF2N2O2/c6-4(7)9-2-3(1-8-9)5(10)11/h1-2,4,10-11H
InChIKey
UOXFJNMDWKLYQZ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
5
Fraction Csp3
0.25
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
2
Molar refractivity
33.31
TPSA
58.28
LogP / Solubility
WLOGP
-1.04
MLOGP
-0.92
XLogP3
-1.04
Consensus LogP
-1
Log S (ESOL)
-0.39
Class (ESOL)
Very soluble
Log S (Ali)
-0.14
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.09
Class (SILICOS-IT)
Very soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.45
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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